4-chlorobenzhydrol C13H11ClO structure

C13H11ClO structure
Molecular Formula C13H11ClO
Average mass 218.679 Da
Density 1.2±0.1 g/cm3
Boiling Point 352.2±27.0 °C at 760 mmHg
Flash Point 166.8±23.7 °C
Molar Refractivity 62.0±0.3 cm3
Polarizability 24.6±0.5 10-24cm3
Surface Tension 47.3±3.0 dyne/cm
Molar Volume 179.0±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 166.8±23.7 °C
Index of Refraction: 1.609
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.13
ACD/KOC (pH 5.5): 1583.33
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.13
ACD/KOC (pH 7.4): 1583.32
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 179.0±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) = 3.35
 Log Kow (Exper. database match) = 3.61
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 92.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.32E-006 (Modified Grain method)
 MP (exp database): 60.75 deg C
 Subcooled liquid VP: 1.58E-005 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): 93.51
 log Kow used: 3.61 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 71 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 81.782 mg/L
 Wat Sol (Exper. database match) = 71.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.30E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.252E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.61 (exp database)
 Log Kaw used: -6.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.885
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7478
 Biowin2 (Non-Linear Model) : 0.6910
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6913 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5012 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2931
 Biowin6 (MITI Non-Linear Model): 0.1599
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0410
 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): 0.00211 Pa (1.58E-005 mm Hg)
 Log Koa (Koawin est ): 9.885
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00142 
 Octanol/air (Koa) model: 0.00188 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0489 
 Mackay model : 0.102 
 Octanol/air (Koa) model: 0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.2065 E-12 cm3/molecule-sec
 Half-Life = 0.810 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.719 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 933.7
 Log Koc: 2.970 

 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 = 1.430 (BCF = 26.9)
 log Kow used: 3.61 (expkow database)

 Volatilization from Water:
 Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.66E+004 hours (2775 days)
 Half-Life from Model Lake : 7.267E+005 hours (3.028E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 15.79 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 15.58 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 0.0843 19.4 1000 
 Water 12.2 900 1000 
 Soil 86.5 1.8e+003 1000 
 Sediment 1.15 8.1e+003 0 
 Persistence Time: 1.7e+003 hr




 

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