4-Cyclopentylcyclohexanone C11H18O structure

C11H18O structure
Molecular Formula C11H18O
Average mass 166.260 Da
Density 1.0±0.1 g/cm3
Boiling Point 255.4±8.0 °C at 760 mmHg
Flash Point 100.9±10.7 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 38.8±3.0 dyne/cm
Molar Volume 165.3±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 100.9±10.7 °C
Index of Refraction: 1.503
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.56
ACD/KOC (pH 5.5): 964.01
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.56
ACD/KOC (pH 7.4): 964.01
Polar Surface Area: 17 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 165.3±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) = 3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 30.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0313 (Modified Grain method)
 Subcooled liquid VP: 0.0353 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): 93.2
 log Kow used: 3.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 665.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.29E-005 atm-m3/mole
 Group Method: 1.20E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.347E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.32 (KowWin est)
 Log Kaw used: -2.420 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.740
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6752
 Biowin2 (Non-Linear Model) : 0.5485
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8093 (weeks )
 Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5179
 Biowin6 (MITI Non-Linear Model): 0.5480
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4370
 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): 4.71 Pa (0.0353 mm Hg)
 Log Koa (Koawin est ): 5.740
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.37E-007 
 Octanol/air (Koa) model: 1.35E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.3E-005 
 Mackay model : 5.1E-005 
 Octanol/air (Koa) model: 1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.2220 E-12 cm3/molecule-sec
 Half-Life = 0.529 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.347 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.7E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 310.3
 Log Koc: 2.492 

 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 = 1.858 (BCF = 72.1)
 log Kow used: 3.32 (estimated)

 Volatilization from Water:
 Henry LC: 1.2E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 64.23 hours (2.676 days)
 Half-Life from Model Lake : 808.8 hours (33.7 days)

 Removal In Wastewater Treatment:
 Total removal: 10.12 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 9.35 percent
 Total to Air: 0.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.15 12.7 1000 
 Water 24.1 360 1000 
 Soil 74 720 1000 
 Sediment 0.747 3.24e+003 0 
 Persistence Time: 462 hr




 

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