3-Chlorocyclobutene C4H5Cl structure

C4H5Cl structure
Molecular Formula C4H5Cl
Average mass 88.535 Da
Density 1.1±0.1 g/cm3
Boiling Point 91.2±9.0 °C at 760 mmHg
Flash Point -12.1±4.5 °C
Molar Refractivity 23.2±0.4 cm3
Polarizability 9.2±0.5 10-24cm3
Surface Tension 27.7±5.0 dyne/cm
Molar Volume 80.7±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 91.2±9.0 °C at 760 mmHg
Vapour Pressure: 61.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: -12.1±4.5 °C
Index of Refraction: 1.488
Molar Refractivity: 23.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.97
ACD/KOC (pH 5.5): 307.31
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 307.31
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 27.7±5.0 dyne/cm
Molar Volume: 80.7±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) = 2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 84.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -78.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 72 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1798
 log Kow used: 2.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2092.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.35E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.665E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.16 (KowWin est)
 Log Kaw used: -0.017 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.177
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5940
 Biowin2 (Non-Linear Model) : 0.4747
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8303 (weeks )
 Biowin4 (Primary Survey Model) : 3.6194 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4944
 Biowin6 (MITI Non-Linear Model): 0.3763
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5938
 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): 9.25E+003 Pa (69.4 mm Hg)
 Log Koa (Koawin est ): 2.177
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.24E-010 
 Octanol/air (Koa) model: 3.69E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.17E-008 
 Mackay model : 2.59E-008 
 Octanol/air (Koa) model: 2.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 56.7480 E-12 cm3/molecule-sec
 Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.262 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 1.88E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 78.78
 Log Koc: 1.896 

 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 = 0.962 (BCF = 9.17)
 log Kow used: 2.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.0235 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9836 hours (59.02 min)
 Half-Life from Model Lake : 89.63 hours (3.735 days)

 Removal In Wastewater Treatment:
 Total removal: 90.17 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.76 percent
 Total to Air: 89.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.74 1.05 1000 
 Water 88.6 360 1000 
 Soil 9.32 720 1000 
 Sediment 0.377 3.24e+003 0 
 Persistence Time: 69.9 hr




 

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