Cholesta-4,6-dien-3-ol C27H44O structure

C27H44O structure
Molecular Formula C27H44O
Average mass 384.638 Da
Density 1.0±0.1 g/cm3
Boiling Point 492.9±14.0 °C at 760 mmHg
Flash Point 212.1±12.4 °C
Molar Refractivity 119.9±0.4 cm3
Polarizability 47.5±0.5 10-24cm3
Surface Tension 38.8±5.0 dyne/cm
Molar Volume 384.8±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 212.1±12.4 °C
Index of Refraction: 1.536
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 353361.88
ACD/KOC (pH 5.5): 325828.13
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 353361.88
ACD/KOC (pH 7.4): 325828.13
Polar Surface Area: 20 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 384.8±5.0 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) = 8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 434.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 162.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.86E-010 (Modified Grain method)
 Subcooled liquid VP: 1.79E-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): 0.0006481
 log Kow used: 8.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0030717 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.357E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.52 (KowWin est)
 Log Kaw used: -2.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.829
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3553
 Biowin2 (Non-Linear Model) : 0.0083
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0849 (months )
 Biowin4 (Primary Survey Model) : 3.1153 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1123
 Biowin6 (MITI Non-Linear Model): 0.0087
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0946
 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): 2.39E-006 Pa (1.79E-008 mm Hg)
 Log Koa (Koawin est ): 10.829
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.26 
 Octanol/air (Koa) model: 0.0166 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.978 
 Mackay model : 0.99 
 Octanol/air (Koa) model: 0.57 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 227.5154 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.564 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
 Half-Life = 0.033 Days (at 7E11 mol/cm3)
 Half-Life = 48.221 Min
 Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.417E+006
 Log Koc: 6.151 

 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 = 2.723 (BCF = 528)
 log Kow used: 8.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.00012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 11.57 hours
 Half-Life from Model Lake : 290.7 hours (12.11 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 0.00468 0.469 1000 
 Water 1.39 1.44e+003 1000 
 Soil 30 2.88e+003 1000 
 Sediment 68.6 1.3e+004 0 
 Persistence Time: 4.7e+003 hr




 

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