Isochroman C9H10O structure

C9H10O structure
Molecular Formula C9H10O
Average mass 134.175 Da
Density 1.1±0.1 g/cm3
Boiling Point 228.3±9.0 °C at 760 mmHg
Flash Point 65.6±0.0 °C
Molar Refractivity 40.0±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 39.0±3.0 dyne/cm
Molar Volume 127.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-45334]
    • Safety:

      20/21/22 Novochemy
      [NC-45334]
      20/21/36/37/39 Novochemy
      [NC-45334]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12566
      GHS07; GHS09 Novochemy
      [NC-45334]
      H332; H403 Novochemy
      [NC-45334]
      Irritant SynQuest 2H10-1-X8, 63156
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-45334]
      R52/1492 Novochemy
      [NC-45334]
      Warning Novochemy
      [NC-45334]
  • Gas Chromatography
    • Retention Index (Kovats):

      1155 (estimated with error: 68) NIST Spectra mainlib_108120, replib_230894
      1184.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Start T: 160 C; CAS no: 493050; Active phase: OV-1; Data type: Kovats RI; Authors: Meusinger, R.; Engewald, W., Struktur – Retentionsbeziehungen von stereoisomeren methylsubstituierten Isochromanen in der Gaschromatographie, J. Prakt. Chem., 333(6), 1991, 835-840.) NIST Spectra nist ri
      1751.1 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 100 m; Column type: Capillary; Start T: 160 C; CAS no: 493050; Active phase: Polyethylene Glycol; Data type: Kovats RI; Authors: Meusinger, R.; Engewald, W., Struktur – Retentionsbeziehungen von stereoisomeren methylsubstituierten Isochromanen in der Gaschromatographie, J. Prakt. Chem., 333(6), 1991, 835-840.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1151 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 493050; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 228.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.541
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.50
ACD/KOC (pH 5.5): 592.81
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.50
ACD/KOC (pH 7.4): 592.81
Polar Surface Area: 9 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 127.3±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) = 2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 207.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.252 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1148
 log Kow used: 2.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1720.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.39E-005 atm-m3/mole
 Group Method: 8.29E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (KowWin est)
 Log Kaw used: -2.858 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.068
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3910
 Biowin2 (Non-Linear Model) : 0.1482
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8191 (weeks )
 Biowin4 (Primary Survey Model) : 3.5759 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2556
 Biowin6 (MITI Non-Linear Model): 0.2715
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0520
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 30.9 Pa (0.232 mm Hg)
 Log Koa (Koawin est ): 5.068
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.7E-008 
 Octanol/air (Koa) model: 2.87E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.5E-006 
 Mackay model : 7.76E-006 
 Octanol/air (Koa) model: 2.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.8770 E-12 cm3/molecule-sec
 Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.867 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 99.98
 Log Koc: 2.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.001 (BCF = 10.03)
 log Kow used: 2.21 (estimated)

 Volatilization from Water:
 Henry LC: 8.29E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 819.3 hours (34.14 days)
 Half-Life from Model Lake : 9035 hours (376.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.54 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.39 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.06 11.7 1000 
 Water 29 360 1000 
 Soil 69.8 720 1000 
 Sediment 0.132 3.24e+003 0 
 Persistence Time: 444 hr




 

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