Cloprop C9H9ClO3 structure

C9H9ClO3 structure
Molecular Formula C9H9ClO3
Average mass 200.619 Da
Density 1.3±0.1 g/cm3
Boiling Point 318.5±17.0 °C at 760 mmHg
Flash Point 146.4±20.9 °C
Molar Refractivity 48.6±0.3 cm3
Polarizability 19.3±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 153.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 318.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 146.4±20.9 °C
Index of Refraction: 1.547
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 153.4±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) = 2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 313.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 90.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000228 (Modified Grain method)
 Subcooled liquid VP: 0.000975 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): 980.7
 log Kow used: 2.39 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1200 mg/L (22 deg C)
 Exper. Ref: TOMLIN,C (1994)
 Water Sol (Exper. database match) = 1200 mg/L (22 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1477 mg/L
 Wat Sol (Exper. database match) = 1200.00
 Exper. Ref: TOMLIN,C (1994)
 Wat Sol (Exper. database match) = 1200.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.137E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.39 (KowWin est)
 Log Kaw used: -6.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.561
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6742
 Biowin2 (Non-Linear Model) : 0.7380
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8557 (weeks )
 Biowin4 (Primary Survey Model) : 3.8556 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4805
 Biowin6 (MITI Non-Linear Model): 0.3480
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1715
 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): 0.13 Pa (0.000975 mm Hg)
 Log Koa (Koawin est ): 8.561
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.31E-005 
 Octanol/air (Koa) model: 8.93E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000833 
 Mackay model : 0.00184 
 Octanol/air (Koa) model: 0.0071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.6900 E-12 cm3/molecule-sec
 Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.199 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 29.41
 Log Koc: 1.469 

 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: 2.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.65E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.026E+004 hours (2094 days)
 Half-Life from Model Lake : 5.484E+005 hours (2.285E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.82 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.72 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 0.228 10.4 1000 
 Water 21.4 360 1000 
 Soil 78.3 720 1000 
 Sediment 0.125 3.24e+003 0 
 Persistence Time: 644 hr




 

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