ChemSpider 2D Image | 4-Chloro-1-buten-1-one | C4H5ClO

4-Chloro-1-buten-1-one

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID9301315

More details:

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

1-Buten-1-one, 4-chloro- [ACD/Index Name]
4-Chlor-1-buten-1-on [German] [ACD/IUPAC Name]
4-Chloro-1-buten-1-one [ACD/IUPAC Name]
4-Chloro-1-butén-1-one [French] [ACD/IUPAC Name]
147369-11-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 125.7±19.0 °C at 760 mmHg
Vapour Pressure: 12.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 39.7±22.1 °C
Index of Refraction: 1.416
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.98
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 102.98
Polar Surface Area: 17 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 14.0±3.0 dyne/cm
Molar Volume: 101.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  68.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.251e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4497.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.907E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.4186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7950  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5073
   Biowin6 (MITI Non-Linear Model):   0.4393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7999
 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):  8.83E+003 Pa (66.2 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-008 
       Mackay model           :  2.72E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6728 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000291 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      3.103  hours
    Half-Life from Model Lake :      119.6  hours   (4.983 days)

 Removal In Wastewater Treatment:
    Total removal:              13.60  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.59  percent
    Total to Air:               11.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.77            2.91         1000       
   Water     57.3            360          1000       
   Soil      40.8            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 155 hr

Click to predict properties on the Chemicalize site


Advertisement