3,4-Dimethyl-3-cyclohexene-1-carbonyl chloride C9H13ClO structure

C9H13ClO structure
Molecular Formula C9H13ClO
Average mass 172.652 Da
Density 1.1±0.1 g/cm3
Boiling Point 212.2±29.0 °C at 760 mmHg
Flash Point 105.7±13.9 °C
Molar Refractivity 46.1±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 31.4±3.0 dyne/cm
Molar Volume 161.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 105.7±13.9 °C
Index of Refraction: 1.482
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 212.19
ACD/KOC (pH 5.5): 1610.93
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 212.19
ACD/KOC (pH 7.4): 1610.93
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 161.8±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) = 2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 222.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.177 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 309
 log Kow used: 2.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2307.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.61E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.301E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.68 (KowWin est)
 Log Kaw used: -0.972 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.652
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6653
 Biowin2 (Non-Linear Model) : 0.6358
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8176 (weeks )
 Biowin4 (Primary Survey Model) : 3.5986 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2709
 Biowin6 (MITI Non-Linear Model): 0.1371
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3563
 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): 22.1 Pa (0.166 mm Hg)
 Log Koa (Koawin est ): 3.652
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-007 
 Octanol/air (Koa) model: 1.1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.9E-006 
 Mackay model : 1.08E-005 
 Octanol/air (Koa) model: 8.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 119.7405 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.072 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 13.752 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 138.1
 Log Koc: 2.140 

 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 = 1.361 (BCF = 22.98)
 log Kow used: 2.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.00261 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.636 hours
 Half-Life from Model Lake : 128 hours (5.334 days)

 Removal In Wastewater Treatment:
 Total removal: 52.34 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 2.47 percent
 Total to Air: 49.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.123 0.207 1000 
 Water 37.8 360 1000 
 Soil 61.8 720 1000 
 Sediment 0.355 3.24e+003 0 
 Persistence Time: 172 hr




 

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