Cholesta-3,5-dien-7-one C27H42O structure

Flashcard maker : Lily Taylor

C27H42O structure
Molecular Formula C27H42O
Average mass 382.622 Da
Density 1.0±0.1 g/cm3
Boiling Point 494.0±12.0 °C at 760 mmHg
Flash Point 250.7±10.4 °C
Molar Refractivity 118.5±0.4 cm3
Polarizability 47.0±0.5 10-24cm3
Surface Tension 37.7±5.0 dyne/cm
Molar Volume 383.7±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      2562 (estimated with error: 174) NIST Spectra mainlib_243494, replib_35742, replib_210762

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 250.7±10.4 °C
Index of Refraction: 1.530
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.87
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 206840.55
ACD/KOC (pH 5.5): 222079.03
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 206840.55
ACD/KOC (pH 7.4): 222079.03
Polar Surface Area: 17 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 383.7±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) = 9.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 430.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 163.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.43E-007 (Modified Grain method)
 Subcooled liquid VP: 3.8E-006 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): 7.994e-005
 log Kow used: 9.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00033322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.67E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.006E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.01 (KowWin est)
 Log Kaw used: -1.564 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.574
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2044
 Biowin2 (Non-Linear Model) : 0.0018
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9069 (months )
 Biowin4 (Primary Survey Model) : 2.9666 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0624
 Biowin6 (MITI Non-Linear Model): 0.0089
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6587
 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): 0.000507 Pa (3.8E-006 mm Hg)
 Log Koa (Koawin est ): 10.574
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00592 
 Octanol/air (Koa) model: 0.0092 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.176 
 Mackay model : 0.321 
 Octanol/air (Koa) model: 0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 211.8776 E-12 cm3/molecule-sec
 Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.606 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.224 Hrs
 Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.703E+006
 Log Koc: 6.432 

 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 = 2.063 (BCF = 115.6)
 log Kow used: 9.01 (estimated)

 Volatilization from Water:
 Henry LC: 0.000667 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.713 hours
 Half-Life from Model Lake : 204.5 hours (8.522 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 0.00987 0.983 1000 
 Water 1.39 1.44e+003 1000 
 Soil 29.8 2.88e+003 1000 
 Sediment 68.8 1.3e+004 0 
 Persistence Time: 4.69e+003 hr




 

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