6-Pentanoyl-3-cyclohexene-1-carboxylic acid C12H18O3 structure

C12H18O3 structure
Molecular Formula C12H18O3
Average mass 210.270 Da
Density 1.1±0.1 g/cm3
Boiling Point 356.2±42.0 °C at 760 mmHg
Flash Point 183.4±24.4 °C
Molar Refractivity 56.5±0.3 cm3
Polarizability 22.4±0.5 10-24cm3
Surface Tension 42.4±3.0 dyne/cm
Molar Volume 192.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 183.4±24.4 °C
Index of Refraction: 1.498
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 16.25
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 192.8±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) = 2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 338.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.2E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000251 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): 742.1
 log Kow used: 2.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2686.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-009 atm-m3/mole
 Group Method: 4.45E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.47 (KowWin est)
 Log Kaw used: -7.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.719
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8354
 Biowin2 (Non-Linear Model) : 0.8866
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3750 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1768 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6109
 Biowin6 (MITI Non-Linear Model): 0.5006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0035
 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): 0.0335 Pa (0.000251 mm Hg)
 Log Koa (Koawin est ): 9.719
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.96E-005 
 Octanol/air (Koa) model: 0.00129 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00323 
 Mackay model : 0.00712 
 Octanol/air (Koa) model: 0.0932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.5504 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.655 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00517 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.15
 Log Koc: 1.434 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.47 (estimated)

 Volatilization from Water:
 Henry LC: 4.45E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.908E+007 hours (7.95E+005 days)
 Half-Life from Model Lake : 2.081E+008 hours (8.672E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 3.01 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.91 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 0.00133 0.972 1000 
 Water 20.1 208 1000 
 Soil 79.8 416 1000 
 Sediment 0.114 1.87e+003 0 
 Persistence Time: 453 hr




 

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