ChemSpider 2D Image | MFCD00000869 | C4H7Cl

MFCD00000869

  • Molecular FormulaC4H7Cl
  • Average mass90.551 Da
  • Monoisotopic mass90.023628 Da
  • ChemSpider ID21169509

More details:

Featured data source
The Merck Index Online

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

1-Butene, 3-chloro- [ACD/Index Name]
209-252-8 [EINECS]
3-Chlor-1-buten [German] [ACD/IUPAC Name]
3-Chloro-1-butene [ACD/IUPAC Name]
3-Chloro-1-butène [French] [ACD/IUPAC Name]
3-CHLORO-1-BUTENE, (-)-
3-CHLORO-1-BUTENE, (+)-
3-chlorobut-1-ene
563-52-0 [RN]
MFCD00000869
More...

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

1679232 [DBID]
58S8R4439O [DBID]
UNII:58S8R4439O [DBID]
C29002_ALDRICH [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 64.9±9.0 °C at 760 mmHg
Vapour Pressure: 173.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: -20.0±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.48
ACD/KOC (pH 5.5): 456.81
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.48
ACD/KOC (pH 7.4): 456.81
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 101.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  164  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  64.5 deg C
    VP  (exp database):  1.53E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1221
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1681.3 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 :   4.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  0.267  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.083
      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)    :   0.4121
   Biowin6 (MITI Non-Linear Model):   0.3269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3554
 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):  2.04E+004 Pa (153 mm Hg)
  Log Koa (Koawin est  ): 2.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-010 
       Octanol/air (Koa) model:  2.97E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-009 
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  2.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0862 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.54E-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 = 1.109 (BCF = 12.87)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0452 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9833  hours   (59.00 min)
    Half-Life from Model Lake :      90.52  hours   (3.772 days)

 Removal In Wastewater Treatment:
    Total removal:              94.62  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.87  percent
    Total to Air:               93.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.67            6.71         1000       
   Water     83              360          1000       
   Soil      6.88            720          1000       
   Sediment  0.459           3.24e+003    0          
     Persistence Time: 74.3 hr

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