ChemSpider 2D Image | (3E)-4-Chloro-3-buten-2-one | C4H5ClO

(3E)-4-Chloro-3-buten-2-one

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID9226759
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-Chlor-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-Chloro-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-Chloro-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 4-chloro-, (3E)- [ACD/Index Name]
(3E)-4-chlorobut-3-en-2-one
4643-20-3 [RN]
-BUTENE-3-ONE-1-CHLORO
MFCD17013372

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

Density: 1.1±0.1 g/cm3
Boiling Point: 144.0±23.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 41.8±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: 0.16
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.67
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 77.67
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) =  0.77

 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):  23.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.513e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5516.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-005  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.3140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7725  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5328
   Biowin6 (MITI Non-Linear Model):   0.4449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2029
 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):  3E+003 Pa (22.5 mm Hg)
  Log Koa (Koawin est  ): 3.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-009 
       Octanol/air (Koa) model:  1.88E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-008 
       Mackay model           :  8E-008 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7616 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  12.1980 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   10.522 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.033784 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.067568 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    33.922 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    16.961 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.81E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.059
      Log Koc:  0.849 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      126.5  hours   (5.273 days)
    Half-Life from Model Lake :       1466  hours   (61.09 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.63            23.2         1000       
   Water     44.9            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 349 hr




                    

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