ChemSpider 2D Image | (2E)-4-Chloro-2-butenal | C4H5ClO

(2E)-4-Chloro-2-butenal

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID9518934
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Chlor-2-butenal [German] [ACD/IUPAC Name]
(2E)-4-Chloro-2-butenal [ACD/IUPAC Name]
(2E)-4-Chloro-2-buténal [French] [ACD/IUPAC Name]
2-Butenal, 4-chloro-, (2E)- [ACD/Index Name]
31930-38-8 [RN]
4-CHLOROBUT-2-ENAL
4-chlorocrotonaldehyde

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

Density: 1.1±0.1 g/cm3
Boiling Point: 186.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 60.6±13.7 °C
Index of Refraction: 1.443
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 66.89
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.89
Polar Surface Area: 17 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 96.9±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.108e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-005  atm-m3/mole
   Group Method:   1.12E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -3.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8173  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7929  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8754
   Biowin6 (MITI Non-Linear Model):   0.8908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8229
 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):  401 Pa (3.01 mm Hg)
  Log Koa (Koawin est  ): 3.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-009 
       Octanol/air (Koa) model:  2.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.7E-007 
       Mackay model           :  5.98E-007 
       Octanol/air (Koa) model:  1.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8067 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.7705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.035 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012600 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.025200 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    90.952 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    45.476 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.399
      Log Koc:  0.973 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      535.5  hours   (22.31 days)
    Half-Life from Model Lake :       5928  hours   (247 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            8.04         1000       
   Water     44.7            360          1000       
   Soil      54.2            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 355 hr




                    

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