ChemSpider 2D Image | Crotonyl Chloride | C4H5ClO

Crotonyl Chloride

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID558304
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Butenoyl chloride [ACD/IUPAC Name]
(2E)-2-Butenoylchlorid [German] [ACD/IUPAC Name]
(2E)-But-2-enoyl chloride
(2E)-But-2-enoylchlorid
10487-71-5 [RN]
234-010-3 [EINECS]
2-Butenoyl chloride, (2E)- [ACD/Index Name]
2-Crotonoyl chloride
625-35-4 [RN]
Chlorure de (2E)-2-buténoyle [French] [ACD/IUPAC Name]
More...

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

MFCD00000734 [DBID]
127787_ALDRICH [DBID]
28051_FLUKA [DBID]
ZINC02242606 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 124.5±0.0 °C at 760 mmHg
Vapour Pressure: 12.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.31
ACD/KOC (pH 5.5): 171.83
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.31
ACD/KOC (pH 7.4): 171.83
Polar Surface Area: 17 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 96.7±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  124.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.596e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10994 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.929E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -1.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4139
   Biowin6 (MITI Non-Linear Model):   0.3975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  1.93E+003 Pa (14.5 mm Hg)
  Log Koa (Koawin est  ): 2.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-009 
       Octanol/air (Koa) model:  4.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-008 
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  3.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.5360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000549 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.134  hours
    Half-Life from Model Lake :        109  hours   (4.542 days)

 Removal In Wastewater Treatment:
    Total removal:              20.91  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.47  percent
    Total to Air:               19.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.37            10.2         1000       
   Water     61.3            360          1000       
   Soil      31.2            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 127 hr




                    

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