Chloromethyl (2E)-2-butenoate C5H7ClO2 structure

C5H7ClO2 structure
Molecular Formula C5H7ClO2
Average mass 134.561 Da
Density 1.1±0.1 g/cm3
Boiling Point 152.1±23.0 °C at 760 mmHg
Flash Point 55.1±18.1 °C
Molar Refractivity 31.9±0.3 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 30.7±3.0 dyne/cm
Molar Volume 119.6±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 152.1±23.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 55.1±18.1 °C
Index of Refraction: 1.446
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.34
ACD/KOC (pH 5.5): 172.27
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.34
ACD/KOC (pH 7.4): 172.27
Polar Surface Area: 26 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 119.6±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) = 1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): -37.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.58 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5683
 log Kow used: 1.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12000 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.10E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.922E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (KowWin est)
 Log Kaw used: -2.681 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.071
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7463
 Biowin2 (Non-Linear Model) : 0.9653
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8688 (weeks )
 Biowin4 (Primary Survey Model) : 3.7819 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7188
 Biowin6 (MITI Non-Linear Model): 0.7219
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7926
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 192 Pa (1.44 mm Hg)
 Log Koa (Koawin est ): 4.071
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.56E-008 
 Octanol/air (Koa) model: 2.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.64E-007 
 Mackay model : 1.25E-006 
 Octanol/air (Koa) model: 2.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.4439 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 23.1039 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 6.278 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 5.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 9.07E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.85
 Log Koc: 1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.195E+000 L/mol-sec
 Kb Half-Life at pH 8: 6.716 days 
 Kb Half-Life at pH 7: 67.156 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.374 (BCF = 2.364)
 log Kow used: 1.39 (estimated)

 Volatilization from Water:
 Henry LC: 5.1E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 14.5 hours
 Half-Life from Model Lake : 255.5 hours (10.64 days)

 Removal In Wastewater Treatment:
 Total removal: 4.56 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 percent
 Total to Air: 2.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.92 9.97 1000 
 Water 40.6 360 1000 
 Soil 57.4 720 1000 
 Sediment 0.0915 3.24e+003 0 
 Persistence Time: 306 hr




 

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