ChemSpider 2D Image | (2Z)-3-Chloro-2-butenal | C4H5ClO

(2Z)-3-Chloro-2-butenal

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID4938072

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Chlor-2-butenal [German] [ACD/IUPAC Name]
(2Z)-3-Chloro-2-butenal [ACD/IUPAC Name]
(2Z)-3-Chloro-2-buténal [French] [ACD/IUPAC Name]
(2Z)-3-Chlorobut-2-enal
2-Butenal, 3-chloro-, (2Z)- [ACD/Index Name]
1679-41-0 [RN]
33603-81-5 [RN]
3-CHLOROCROTONALDEHYDE
MFCD24135367

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

CCRIS 7498 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 139.3±23.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 39.7±13.7 °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: 0.67
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.35
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.35
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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.319e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54652 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 :   4.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -2.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.873
      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)    :   0.8202
   Biowin6 (MITI Non-Linear Model):   0.8403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7909
 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):  1.81E+003 Pa (13.6 mm Hg)
  Log Koa (Koawin est  ): 3.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-009 
       Octanol/air (Koa) model:  1.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-008 
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  1.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2187 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.026026 E-17 cm3/molecule-sec
      Half-Life =    44.033 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.61E-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 = 0.142 (BCF = 1.387)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       15.9  hours
    Half-Life from Model Lake :      259.2  hours   (10.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            10.9         1000       
   Water     43.9            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 300 hr

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