(-)-Menthyl Chloride C10H19Cl structure

C10H19Cl structure
Molecular Formula C10H19Cl
Average mass 174.711 Da
Density 0.9±0.1 g/cm3
Boiling Point 216.1±9.0 °C at 760 mmHg
Flash Point 78.9±0.0 °C
Molar Refractivity 51.0±0.4 cm3
Polarizability 20.2±0.5 10-24cm3
Surface Tension 27.1±5.0 dyne/cm
Molar Volume 189.2±5.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 216.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 51.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4207.97
ACD/KOC (pH 5.5): 13668.00
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4207.97
ACD/KOC (pH 7.4): 13668.00
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 27.1±5.0 dyne/cm
Molar Volume: 189.2±5.0 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) = 5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -28.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.494 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.576
 log Kow used: 5.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.63E-002 atm-m3/mole
 Group Method: 3.30E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.409E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.10 (KowWin est)
 Log Kaw used: 0.277 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5530
 Biowin2 (Non-Linear Model) : 0.2100
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6399 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4951 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2405
 Biowin6 (MITI Non-Linear Model): 0.0533
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1752
 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): 60.1 Pa (0.451 mm Hg)
 Log Koa (Koawin est ): 4.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.99E-008 
 Octanol/air (Koa) model: 1.63E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.8E-006 
 Mackay model : 3.99E-006 
 Octanol/air (Koa) model: 1.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.2347 E-12 cm3/molecule-sec
 Half-Life = 0.952 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.425 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.9E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2188
 Log Koc: 3.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.542E-016 L/mol-sec
 Kb Half-Life at pH 8: 1.425E+014 years 
 Kb Half-Life at pH 7: 1.425E+015 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.227 (BCF = 1687)
 log Kow used: 5.10 (estimated)

 Volatilization from Water:
 Henry LC: 0.0463 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.366 hours
 Half-Life from Model Lake : 125.7 hours (5.239 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.72 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 54.99 percent
 Total to Air: 41.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.61 22.9 1000 
 Water 8.23 900 1000 
 Soil 66.8 1.8e+003 1000 
 Sediment 23.3 8.1e+003 0 
 Persistence Time: 929 hr


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