Phytantriol C20H42O3 structure Flashcard

C20H42O3 structure
Molecular FormulaC20H42O3
Average mass330.546 Da
Density0.9±0.1 g/cm3
Boiling Point394.3±0.0 °C at 760 mmHg
Flash Point195.9±17.8 °C
Molar Refractivity99.1±0.3 cm3
Polarizability39.3±0.5 10-24cm3
Surface Tension35.8±3.0 dyne/cm
Molar Volume352.7±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 394.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.5±6.0 kJ/mol
Flash Point: 195.9±17.8 °C
Index of Refraction: 1.474
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5229.54
ACD/KOC (pH 5.5): 15968.66
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5229.54
ACD/KOC (pH 7.4): 15968.66
Polar Surface Area: 61 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 352.7±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) = 6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 412.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.74E-010 (Modified Grain method)
 Subcooled liquid VP: 1.34E-008 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): 0.02974
 log Kow used: 6.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.0204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.84E-007 atm-m3/mole
 Group Method: 9.96E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.132E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.36 (KowWin est)
 Log Kaw used: -4.494 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.854
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7237
 Biowin2 (Non-Linear Model) : 0.2363
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4763 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4122
 Biowin6 (MITI Non-Linear Model): 0.3505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0340
 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): 1.79E-006 Pa (1.34E-008 mm Hg)
 Log Koa (Koawin est ): 10.854
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68 
 Octanol/air (Koa) model: 0.0175 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.984 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.2894 E-12 cm3/molecule-sec
 Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.094 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1847
 Log Koc: 3.267 

 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 = 2.701 (BCF = 502.1)
 log Kow used: 6.36 (estimated)

 Volatilization from Water:
 Henry LC: 7.84E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1360 hours (56.65 days)
 Half-Life from Model Lake : 1.498E+004 hours (624.4 days)

 Removal In Wastewater Treatment:
 Total removal: 93.21 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.43 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 0.0563 4.19 1000 
 Water 2.84 900 1000 
 Soil 33.9 1.8e+003 1000 
 Sediment 63.2 8.1e+003 0 
 Persistence Time: 2.89e+003 hr




 

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