m-Carbomethoxyphenol C8H8O3 structure

C8H8O3 structure
Molecular Formula C8H8O3
Average mass 152.147 Da
Density 1.2±0.1 g/cm3
Boiling Point 283.3±13.0 °C at 760 mmHg
Flash Point 126.7±12.6 °C
Molar Refractivity 39.9±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 45.8±3.0 dyne/cm
Molar Volume 125.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-30301]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30301]
      26-37 Alfa Aesar A14425
      26-37-60 Alfa Aesar A14425
      36/37/38 Alfa Aesar A14425
      36/37/38 Novochemy
      [NC-30301]
      GHS07 Biosynth W-107702
      GHS07; GHS09 Novochemy
      [NC-30301]
      H302; H315; H319; H335 Biosynth W-107702
      H315-H319-H335 Alfa Aesar A14425
      H332; H403 Novochemy
      [NC-30301]
      IRRITANT Matrix Scientific 024173
      Irritant SynQuest 2629-1-X6, 59940
      P261; P305+P351+P338 Biosynth W-107702
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14425
      P309+P311; P211; P242 Novochemy
      [NC-30301]
      Warning Alfa Aesar A14425
      Warning Biosynth W-107702
      Warning Novochemy
      [NC-30301]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14425
      Xn Abblis Chemicals AB1001900
      Xn Novochemy
      [NC-30301]
  • Gas Chromatography
    • Retention Index (Kovats):

      1281 (estimated with error: 89) NIST Spectra mainlib_117834, replib_4902, replib_228476, replib_375325
      1389 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 19438109; Active phase: OV-1; Substrate: Gaschrom; Data type: Kovats RI; Authors: Fedoreev, S.A.; Maksimov, O.B., The study of the composition of aromatic esters by gas-liquid chromatography, Solid Fuel Chem. (Engl. Transl.), , 1977, 17-22, In original 24-30.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1384 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 230 C; Start time: 2 min; CAS no: 19438109; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Jayasekara, T.K.; Stevenson, P.C.; Belmain, S.R.; Farman, D.I.; Hall, D.R., Identification of methyl salicylate as the principal volatile component in the methanol extract of root bark of Securidaca longepedunculata Fers, J. Mass Spectrom., 37, 2002, 577-580.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 19438109; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Milso, M.; Mastelic, J.; Radonic, A., Free and glycosidically bound volatile compounds from cypress cones (Cupressus Sempervirens L.), Croat. Chem. Acta, 71(1), 1998, 139-145.) NIST Spectra nist ri
      1429 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 19438109; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D’Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri
    • Retention Index (Linear):

      1415 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 75 min; Start time: 2 min; CAS no: 19438109; Active phase: BP-1; Carrier gas: H2; Data type: Linear RI; Authors: Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 37, 1989, 1217-1221.) NIST Spectra nist ri
      1468 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 19438109; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 283.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 126.7±12.6 °C
Index of Refraction: 1.547
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.58
ACD/KOC (pH 5.5): 259.78
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.29
ACD/KOC (pH 7.4): 255.26
Polar Surface Area: 47 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 125.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.00
 Log Kow (Exper. database match) = 1.89
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000683 (Modified Grain method)
 MP (exp database): 73 deg C
 BP (exp database): 281 deg C
 Subcooled liquid VP: 0.00194 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6864
 log Kow used: 1.89 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4250.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.61E-009 atm-m3/mole
 Group Method: 2.23E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.992E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.89 (exp database)
 Log Kaw used: -6.831 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.721
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9651
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0595 (weeks )
 Biowin4 (Primary Survey Model) : 3.8969 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7007
 Biowin6 (MITI Non-Linear Model): 0.8275
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6274
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.259 Pa (0.00194 mm Hg)
 Log Koa (Koawin est ): 8.721
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.16E-005 
 Octanol/air (Koa) model: 0.000129 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000419 
 Mackay model : 0.000927 
 Octanol/air (Koa) model: 0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.7288 E-12 cm3/molecule-sec
 Half-Life = 1.384 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.607 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 125.6
 Log Koc: 2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec
 Kb Half-Life at pH 8: 107.024 days 
 Kb Half-Life at pH 7: 2.930 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.755 (BCF = 5.692)
 log Kow used: 1.89 (expkow database)

 Volatilization from Water:
 Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.239E+005 hours (1.349E+004 days)
 Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.06 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0429 33.2 1000 
 Water 24.2 360 1000 
 Soil 75.7 720 1000 
 Sediment 0.0764 3.24e+003 0 
 Persistence Time: 690 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.00
 Log Kow (Exper. database match) = 1.89
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000683 (Modified Grain method)
 MP (exp database): 73 deg C
 BP (exp database): 281 deg C
 Subcooled liquid VP: 0.00194 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6864
 log Kow used: 1.89 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4250.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.61E-009 atm-m3/mole
 Group Method: 2.23E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.992E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.89 (exp database)
 Log Kaw used: -6.831 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.721
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9651
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0595 (weeks )
 Biowin4 (Primary Survey Model) : 3.8969 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7007
 Biowin6 (MITI Non-Linear Model): 0.8275
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6274
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.259 Pa (0.00194 mm Hg)
 Log Koa (Koawin est ): 8.721
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.16E-005 
 Octanol/air (Koa) model: 0.000129 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000419 
 Mackay model : 0.000927 
 Octanol/air (Koa) model: 0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.7288 E-12 cm3/molecule-sec
 Half-Life = 1.384 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.607 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 125.6
 Log Koc: 2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec
 Kb Half-Life at pH 8: 107.024 days 
 Kb Half-Life at pH 7: 2.930 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.755 (BCF = 5.692)
 log Kow used: 1.89 (expkow database)

 Volatilization from Water:
 Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.239E+005 hours (1.349E+004 days)
 Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.06 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0429 33.2 1000 
 Water 24.2 360 1000 
 Soil 75.7 720 1000 
 Sediment 0.0764 3.24e+003 0 
 Persistence Time: 690 hr




 

Click to predict properties on the Chemicalize site