Cyclohexanone oxime C6H11NO structure

C6H11NO structure
Molecular Formula C6H11NO
Average mass 113.158 Da
Density 1.1±0.1 g/cm3
Boiling Point 208.0±0.0 °C at 760 mmHg
Flash Point 112.4±8.0 °C
Molar Refractivity 31.5±0.5 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 39.7±7.0 dyne/cm
Molar Volume 102.2±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.0±6.0 kJ/mol
Flash Point: 112.4±8.0 °C
Index of Refraction: 1.529
Molar Refractivity: 31.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 83.46
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 83.46
Polar Surface Area: 33 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 102.2±7.0 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) = 0.91
 Log Kow (Exper. database match) = 0.84
 Exper. Ref: TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0109 (Modified Grain method)
 MP (exp database): 90 deg C
 BP (exp database): 206 deg C
 VP (exp database): 2.80E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.123 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.035e+004
 log Kow used: 0.84 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.8e+004 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 875.56 mg/L
 Wat Sol (Exper. database match) = 18000.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.05E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.84 (exp database)
 Log Kaw used: -3.483 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.323
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6937
 Biowin2 (Non-Linear Model) : 0.8025
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9491 (weeks )
 Biowin4 (Primary Survey Model) : 3.6845 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4741
 Biowin6 (MITI Non-Linear Model): 0.6086
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2360
 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): 16.4 Pa (0.123 mm Hg)
 Log Koa (Koawin est ): 4.323
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.83E-007 
 Octanol/air (Koa) model: 5.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.61E-006 
 Mackay model : 1.46E-005 
 Octanol/air (Koa) model: 4.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.0652 E-12 cm3/molecule-sec
 Half-Life = 1.514 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.167 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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: 0.84 (expkow database)

 Volatilization from Water:
 Henry LC: 8.05E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 78.45 hours (3.269 days)
 Half-Life from Model Lake : 945.1 hours (39.38 days)

 Removal In Wastewater Treatment:
 Total removal: 2.32 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.71 36.3 1000 
 Water 44.2 360 1000 
 Soil 52 720 1000 
 Sediment 0.0862 3.24e+003 0 
 Persistence Time: 348 hr




 

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