methyl-stearate C19H37O2 structure

Flashcard maker : Isabel Padilla

C19H37O2 structure
Molecular FormulaC19H37O2
Average mass297.496 Da
Density
Boiling Point415.3±13.0 °C at 760 mmHg
Flash Point234.5±8.2 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 415.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±6.0 kJ/mol
Flash Point: 234.5±8.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 7.56
ACD/BCF (pH 5.5): 213340.33
ACD/KOC (pH 5.5): 137711.86
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 3452.33
ACD/KOC (pH 7.4): 2228.49
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 8.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 133.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.43E-006 (Modified Grain method)
 Subcooled liquid VP: 1.75E-005 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): 0.002247
 log Kow used: 8.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.004771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.77E-005 atm-m3/mole
 Group Method: 1.62E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.500E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.36 (KowWin est)
 Log Kaw used: -2.558 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.918
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7866
 Biowin2 (Non-Linear Model) : 0.7784
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2024 (weeks )
 Biowin4 (Primary Survey Model) : 4.0717 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6966
 Biowin6 (MITI Non-Linear Model): 0.8060
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7700
 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): 0.00233 Pa (1.75E-005 mm Hg)
 Log Koa (Koawin est ): 10.918
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00129 
 Octanol/air (Koa) model: 0.0203 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0444 
 Mackay model : 0.0933 
 Octanol/air (Koa) model: 0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.5757 E-12 cm3/molecule-sec
 Half-Life = 0.454 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.444 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0688 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.93E+004
 Log Koc: 4.285 

 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 = 1.000 (BCF = 10)
 log Kow used: 8.36 (estimated)

 Volatilization from Water:
 Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.007 hours
 Half-Life from Model Lake : 232.2 hours (9.676 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 0.353 10.9 1000 
 Water 3.74 360 1000 
 Soil 28.2 720 1000 
 Sediment 67.7 3.24e+003 0 
 Persistence Time: 1.25e+003 hr




 

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