9-cis-Retinol C20H30O structure

C20H30O structure
Molecular Formula C20H30O
Average mass 286.452 Da
Density 1.0±0.1 g/cm3
Boiling Point 421.2±14.0 °C at 760 mmHg
Flash Point 147.3±16.4 °C
Molar Refractivity 95.5±0.3 cm3
Polarizability 37.9±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 300.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±6.0 kJ/mol
Flash Point: 147.3±16.4 °C
Index of Refraction: 1.549
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21677.04
ACD/KOC (pH 5.5): 44187.02
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21677.04
ACD/KOC (pH 7.4): 44187.02
Polar Surface Area: 20 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 300.0±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) = 7.62
 Log Kow (Exper. database match) = 5.68
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 384.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method)
 MP (exp database): 63.5 deg C
 Subcooled liquid VP: 5.29E-007 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): 0.6713
 log Kow used: 5.68 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.88771 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 : 1.16E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.297E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.68 (exp database)
 Log Kaw used: -2.324 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.004
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5860
 Biowin2 (Non-Linear Model) : 0.1592
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5140 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4105 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2365
 Biowin6 (MITI Non-Linear Model): 0.0505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5384
 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): 7.05E-005 Pa (5.29E-007 mm Hg)
 Log Koa (Koawin est ): 8.004
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0425 
 Octanol/air (Koa) model: 2.48E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.606 
 Mackay model : 0.773 
 Octanol/air (Koa) model: 0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 400.4015 E-12 cm3/molecule-sec
 Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.233 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 53.137497 E-17 cm3/molecule-sec
 Half-Life = 0.022 Days (at 7E11 mol/cm3)
 Half-Life = 31.056 Min
 Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.102E+004
 Log Koc: 4.042 

 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 = 3.674 (BCF = 4716)
 log Kow used: 5.68 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000116 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 10.27 hours
 Half-Life from Model Lake : 254 hours (10.58 days)

 Removal In Wastewater Treatment:
 Total removal: 90.22 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 89.23 percent
 Total to Air: 0.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00868 0.286 1000 
 Water 5.4 900 1000 
 Soil 46.6 1.8e+003 1000 
 Sediment 47.9 8.1e+003 0 
 Persistence Time: 1.86e+003 hr




 

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