2-Methyl-3-heptanol C8H18O structure

C8H18O structure
Molecular Formula C8H18O
Average mass 130.228 Da
Density 0.8±0.1 g/cm3
Boiling Point 167.2±0.0 °C at 760 mmHg
Flash Point 64.2±8.7 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 27.0±3.0 dyne/cm
Molar Volume 158.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar L03492
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L03492
      H226 Alfa Aesar L03492
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L03492
      Warning Alfa Aesar L03492
  • Gas Chromatography
    • Retention Index (Kovats):

      915 (estimated with error: 41) NIST Spectra mainlib_2831, replib_114347
      1060.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; CAS no: 18720622; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 37(3), 1989, 740-743.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      961 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18720622; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 23(7), 2006, 651-654.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 167.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 64.2±8.7 °C
Index of Refraction: 1.424
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.82
ACD/KOC (pH 5.5): 587.30
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.82
ACD/KOC (pH 7.4): 587.30
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 158.8±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) = 2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -38.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.453 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1594
 log Kow used: 2.66 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2010 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2154.1 mg/L
 Wat Sol (Exper. database match) = 2010.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.10E-005 atm-m3/mole
 Group Method: 7.73E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.870E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.66 (KowWin est)
 Log Kaw used: -2.897 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.557
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9527
 Biowin2 (Non-Linear Model) : 0.9840
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0584 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5340
 Biowin6 (MITI Non-Linear Model): 0.7145
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1587
 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): 53.9 Pa (0.404 mm Hg)
 Log Koa (Koawin est ): 5.557
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.57E-008 
 Octanol/air (Koa) model: 8.85E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.01E-006 
 Mackay model : 4.46E-006 
 Octanol/air (Koa) model: 7.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.2755 E-12 cm3/molecule-sec
 Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.430 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.23E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.24
 Log Koc: 1.327 

 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 = 1.347 (BCF = 22.23)
 log Kow used: 2.66 (estimated)

 Volatilization from Water:
 Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 22.72 hours
 Half-Life from Model Lake : 343.5 hours (14.31 days)

 Removal In Wastewater Treatment:
 Total removal: 5.24 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.50 percent
 Total to Air: 1.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.32 14.9 1000 
 Water 27.5 208 1000 
 Soil 69.9 416 1000 
 Sediment 0.205 1.87e+003 0 
 Persistence Time: 272 hr




 

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