ChemSpider 2D Image | 1733843 | C4H7Cl

1733843

  • Molecular FormulaC4H7Cl
  • Average mass90.551 Da
  • Monoisotopic mass90.023628 Da
  • ChemSpider ID10115

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1733843
1-Chlor-2-methyl-1-propen [German] [ACD/IUPAC Name]
1-Chloro-2-methyl-1-propene [ACD/IUPAC Name]
1-Chloro-2-méthyl-1-propène [French] [ACD/IUPAC Name]
1-Chloro-2-methylprop-1-ene
1-Chloro-2-methylpropene
1-Propene, 1-chloro-2-methyl- [ACD/Index Name]
2,2-Dimethyl vinyl chloride (1-Chloro-2-methyl propene)
208-158-4 [EINECS]
513-37-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JP8N4M44OP [DBID]
123358_ALDRICH [DBID]
BRN 1733843 [DBID]
CCRIS 1002 [DBID]
HSDB 2928 [DBID]
NCGC00091736-01 [DBID]
NCI-C54819 [DBID]
UNII:JP8N4M44OP [DBID]
UNII-JP8N4M44OP [DBID]

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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