1-Chloro-2-methyl-1-propene C4H7Cl structure

Flashcard maker : Lily Taylor

C4H7Cl structure
Molecular Formula C4H7Cl
Average mass 90.551 Da
Density 0.9±0.1 g/cm3
Boiling Point 68.1±0.0 °C at 760 mmHg
Flash Point -1.1±0.0 °C
Molar Refractivity 25.3±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 21.2±3.0 dyne/cm
Molar Volume 99.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      68 °C SynQuest 77309, 1300-5-X3
    • Experimental Flash Point:

      -1 °C SynQuest 77309, 1300-5-X3
    • Experimental Gravity:

      0.92 g/mL SynQuest 1300-5-X3
    • Experimental Refraction Index:

      1.42 SynQuest 77309, 1300-5-X3
  • Miscellaneous
    • Safety:

      Highly Flammable/Toxic/Irritant/Carcinogenic/Lachrymatory SynQuest 1300-5-X3, 77309
  • Gas Chromatography
    • Retention Index (Kovats):

      580 (estimated with error: 72) NIST Spectra mainlib_230307, replib_125462, replib_157170, replib_107291
      601 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 110 C; CAS no: 513371; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Engewald, V.W.; Mai, H.; Muhlstadt, M., Gaschromatographische Charakterisierung von Chlorierungs-produkten des Isobutens, J. Prakt. Chem., 318(4), 1976, 565-574.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      619.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 513371; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) 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: 68.1±0.0 °C at 760 mmHg
Vapour Pressure: 153.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: -1.1±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.36
ACD/KOC (pH 5.5): 391.06
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.36
ACD/KOC (pH 7.4): 391.06
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 21.2±3.0 dyne/cm
Molar Volume: 99.4±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) = 2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 59.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): -103.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 154 (Mean VP of Antoine & Grain methods)
 BP (exp database): 68 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 772.2
 log Kow used: 2.58 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1000 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1768.8 mg/L
 Wat Sol (Exper. database match) = 1000.00
 Exper. Ref: SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-001 atm-m3/mole
 Group Method: 8.10E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.376E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.58 (KowWin est)
 Log Kaw used: 0.649 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.931
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5930
 Biowin2 (Non-Linear Model) : 0.4676
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8259 (weeks )
 Biowin4 (Primary Survey Model) : 3.6165 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4508
 Biowin6 (MITI Non-Linear Model): 0.3407
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5888
 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): 2.01E+004 Pa (151 mm Hg)
 Log Koa (Koawin est ): 1.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-010 
 Octanol/air (Koa) model: 2.09E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-009 
 Mackay model : 1.19E-008 
 Octanol/air (Koa) model: 1.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5210 E-12 cm3/molecule-sec
 Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.930 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec
 Half-Life = 1.084 Days (at 7E11 mol/cm3)
 Half-Life = 26.013 Hrs
 Fraction sorbed to airborne particulates (phi): 8.65E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 1.289 (BCF = 19.45)
 log Kow used: 2.58 (estimated)

 Volatilization from Water:
 Henry LC: 0.081 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.9779 hours (58.67 min)
 Half-Life from Model Lake : 90.46 hours (3.769 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.93 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.20 percent
 Total to Air: 95.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.4 9.04 1000 
 Water 80.9 360 1000 
 Soil 6.15 720 1000 
 Sediment 0.642 3.24e+003 0 
 Persistence Time: 76.1 hr




 

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