CHLOROALLENE C3H3Cl structure – Flashcards

Flashcard maker : Julie Noel

C3H3Cl structure
Molecular Formula C3H3Cl
Average mass 74.509 Da
Density 0.9±0.1 g/cm3
Boiling Point 45.6±7.0 °C at 760 mmHg
Flash Point -22.3±13.6 °C
Molar Refractivity 20.5±0.3 cm3
Polarizability 8.1±0.5 10-24cm3
Surface Tension 7.4±3.0 dyne/cm
Molar Volume 83.2±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 45.6±7.0 °C at 760 mmHg
Vapour Pressure: 359.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.8±3.0 kJ/mol
Flash Point: -22.3±13.6 °C
Index of Refraction: 1.408
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.25
ACD/KOC (pH 5.5): 221.28
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.25
ACD/KOC (pH 7.4): 221.28
Polar Surface Area: 0 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 7.4±3.0 dyne/cm
Molar Volume: 83.2±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) = 2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 33.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -104.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 571 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2582
 log Kow used: 2.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2121.6 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 : 4.44E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.168E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.01 (KowWin est)
 Log Kaw used: 0.259 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.751
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6007
 Biowin2 (Non-Linear Model) : 0.5244
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8613 (weeks )
 Biowin4 (Primary Survey Model) : 3.6396 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5101
 Biowin6 (MITI Non-Linear Model): 0.4554
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6009
 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): 7.6E+004 Pa (570 mm Hg)
 Log Koa (Koawin est ): 1.751
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.95E-011 
 Octanol/air (Koa) model: 1.38E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.43E-009 
 Mackay model : 3.16E-009 
 Octanol/air (Koa) model: 1.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.5100 E-12 cm3/molecule-sec
 Half-Life = 1.643 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.716 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.002145 E-17 cm3/molecule-sec
 Half-Life = 534.265 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.29E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.43
 Log Koc: 1.265 

 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 = 0.845 (BCF = 7.003)
 log Kow used: 2.01 (estimated)

 Volatilization from Water:
 Henry LC: 0.0444 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8922 hours (53.53 min)
 Half-Life from Model Lake : 82.11 hours (3.421 days)

 Removal In Wastewater Treatment:
 Total removal: 94.52 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.58 percent
 Total to Air: 93.92 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 31.3 39.3 1000 
 Water 65.3 360 1000 
 Soil 3.23 720 1000 
 Sediment 0.233 3.24e+003 0 
 Persistence Time: 94.5 hr


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