2-Chloropropene C3H5Cl structure

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C3H5Cl structure
Molecular Formula C3H5Cl
Average mass 76.525 Da
Density 0.9±0.1 g/cm3
Boiling Point 22.6±0.0 °C at 760 mmHg
Flash Point -33.9±14.1 °C
Molar Refractivity 20.4±0.3 cm3
Polarizability 8.1±0.5 10-24cm3
Surface Tension 18.6±3.0 dyne/cm
Molar Volume 84.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -138.6 °C SynQuest
      -138 °C Alfa Aesar
      -137.4 °C Jean-Claude Bradley Open Melting Point Dataset 19541
      -138 °C Jean-Claude Bradley Open Melting Point Dataset 2493
      -138 °C Alfa Aesar L12374
      -138.6 °C SynQuest 16372, 1300-5-21
    • Experimental Boiling Point:

      22-23 °C Alfa Aesar
      22-23 °C Alfa Aesar L12374
      22.5-22.8 °C SynQuest 16372, 1300-5-21
    • Experimental Flash Point:

      -34 °C Alfa Aesar
      -34 °C Alfa Aesar
      -34 °F (-36.6667 °C)
      Alfa Aesar L12374
      -20 °C SynQuest 16372, 1300-5-21
    • Experimental Gravity:

      25 g/mL SynQuest 1300-5-21
      0.899 g/mL Alfa Aesar L12374
      0.899 g/mL SynQuest 1300-5-21
    • Experimental Refraction Index:

      1.3939 Alfa Aesar L12374
  • Miscellaneous
    • Safety:

      12-36/37 Alfa Aesar L12374
      3 Alfa Aesar L12374
      3-9-16-26-29-33 Alfa Aesar L12374
      Danger Alfa Aesar L12374
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L12374
      Extremely Flammable/Irritant/Keep Cold SynQuest 1300-5-21, 16372
      H224-H319-H335 Alfa Aesar L12374
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L12374
      R12,R18,R36/37/38 SynQuest 1300-5-21, 16372
      S3/7,S9,S16,s23,S24/25,s26,S33,S36/37/39,S45 SynQuest 1300-5-21, 16372
  • Gas Chromatography
    • Retention Index (Kovats):

      463 (estimated with error: 72) NIST Spectra mainlib_376, replib_19225
    • Retention Index (Normal Alkane):

      470 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 557982; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 557982; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 22.6±0.0 °C at 760 mmHg
Vapour Pressure: 827.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.8±3.0 kJ/mol
Flash Point: -33.9±14.1 °C
Index of Refraction: 1.398
Molar Refractivity: 20.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.88
ACD/KOC (pH 5.5): 316.87
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.88
ACD/KOC (pH 7.4): 316.87
Polar Surface Area: 0 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 84.3±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) = 2.17
 Log Kow (Exper. database match) = 2.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 23.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -117.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 827 (Mean VP of Antoine & Grain methods)
 MP (exp database): -137.4 deg C
 BP (exp database): 22.6 deg C
 VP (exp database): 8.19E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2598
 log Kow used: 2.00 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2407.6 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 : 6.96E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.946E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (exp database)
 Log Kaw used: 0.454 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.546
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5997
 Biowin2 (Non-Linear Model) : 0.5173
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8569 (weeks )
 Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4984
 Biowin6 (MITI Non-Linear Model): 0.4387
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5948
 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): 1.09E+005 Pa (819 mm Hg)
 Log Koa (Koawin est ): 1.546
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.75E-011 
 Octanol/air (Koa) model: 8.63E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.92E-010 
 Mackay model : 2.2E-009 
 Octanol/air (Koa) model: 6.9E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.9300 E-12 cm3/molecule-sec
 Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.743 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec
 Half-Life = 7.045 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.6E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 0.840 (BCF = 6.918)
 log Kow used: 2.00 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0696 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9 hours (54.00 min)
 Half-Life from Model Lake : 83.17 hours (3.466 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.43 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.54 percent
 Total to Air: 95.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 22.7 20.6 1000 
 Water 74.5 360 1000 
 Soil 2.62 720 1000 
 Sediment 0.263 3.24e+003 0 
 Persistence Time: 82.7 hr


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