ChemSpider 2D Image | 878160 | C4H7Cl


  • Molecular FormulaC4H7Cl
  • Average mass90.551 Da
  • Monoisotopic mass90.023628 Da
  • ChemSpider ID21106501

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propene, 3-chloro-2-methyl- [ACD/Index Name]
209-251-2 [EINECS]
3-Chlor-2-methyl-1-propen [German] [ACD/IUPAC Name]
3-Chloro-2-methyl-1-propene [ACD/IUPAC Name]
3-Chloro-2-méthyl-1-propène [French] [ACD/IUPAC Name]
563-47-3 [RN]
MFCD00000953 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

64230_FLUKA [DBID]
AI3-14901 [DBID]
BRN 0878160 [DBID]
HSDB 1149 [DBID]
NCGC00091790-01 [DBID]
NCI-C54820 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-20/22-34-43-51/53 Alfa Aesar B22674
      3 Alfa Aesar B22674
      9-16-26-29-36/37/39-45-61 Alfa Aesar B22674
      Danger Alfa Aesar B22674
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B22674
      H225-H314-H302-H332-H317-H411 Alfa Aesar B22674
      Highly Flammable/Corrosive/Lachrymatory/Keep Cold SynQuest 1300-5-37
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22674
  • Gas Chromatography
    • Retention Index (Kovats):

      611 (estimated with error: 72) NIST Spectra mainlib_228908, replib_732, replib_63739, replib_291402
      598 (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: 563473; 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):

      613.4 (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: 563473; 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
    • Retention Index (Linear):

      626 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 563473; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) 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: 72.4±9.0 °C at 760 mmHg
Vapour Pressure: 129.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.1±3.0 kJ/mol
Flash Point: -10.0±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.16
ACD/KOC (pH 5.5): 408.08
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.16
ACD/KOC (pH 7.4): 408.08
Polar Surface Area: 0 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 100.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  124  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  71.5 deg C
    VP  (exp database):  1.02E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  946.4
       log Kow used: 2.48 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1400 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1648.7 mg/L
    Wat Sol (Exper. database match) =  1400.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-002  atm-m3/mole
   Group Method:   1.38E-002  atm-m3/mole
   Exper Database: 8.70E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -0.449  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.929
      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)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.4448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6208
 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):  1.36E+004 Pa (102 mm Hg)
  Log Koa (Koawin est  ): 2.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-010 
       Octanol/air (Koa) model:  2.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-009 
       Mackay model           :  1.76E-008 
       Octanol/air (Koa) model:  1.67E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5549 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec
      Half-Life =     1.119 Days (at 7E11 mol/cm3)
      Half-Life =     26.866 Hrs
   Fraction sorbed to airborne particulates (phi): 1.28E-008 (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 = 1.209 (BCF = 16.19)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0087 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.035  hours
    Half-Life from Model Lake :      91.08  hours   (3.795 days)

 Removal In Wastewater Treatment:
    Total removal:              77.55  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               76.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.7             5.23         1000       
   Water     64.4            360          1000       
   Soil      29.4            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 97.2 hr


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