ChemSpider 2D Image | 3,4,4-Trichloro-3-buten-2-one | C4H3Cl3O

3,4,4-Trichloro-3-buten-2-one

  • Molecular FormulaC4H3Cl3O
  • Average mass173.425 Da
  • Monoisotopic mass171.924942 Da
  • ChemSpider ID141279

More details:

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

3,4,4-Trichlor-3-buten-2-on [German] [ACD/IUPAC Name]
3,4,4-Trichloro-3-buten-2-one [ACD/IUPAC Name]
3,4,4-Trichloro-3-butén-2-one [French] [ACD/IUPAC Name]
3,4,4-trichlorobut-3-en-2-one
3-Buten-2-one, 3,4,4-trichloro- [ACD/Index Name]
5780-63-2 [RN]
63815-55-4 [RN]
Methyl trichlorovinyl ketone
methyltrichlorovinylketone
MFCD01656458

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

BRN 1903626 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 208.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 82.6±27.9 °C
Index of Refraction: 1.498
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.64
ACD/KOC (pH 5.5): 293.24
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.64
ACD/KOC (pH 7.4): 293.24
Polar Surface Area: 17 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 119.1±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1896
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  613.93 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 :   9.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -3.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3376
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3206
 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):  264 Pa (1.98 mm Hg)
  Log Koa (Koawin est  ): 5.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  3.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-007 
       Mackay model           :  9.09E-007 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0188 E-12 cm3/molecule-sec
      Half-Life =    10.498 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001382 E-17 cm3/molecule-sec
      Half-Life =   829.419 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.42
      Log Koc:  1.265 

 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 = 0.648 (BCF = 4.444)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.59  hours   (3.358 days)
    Half-Life from Model Lake :      989.6  hours   (41.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.12            249          1000       
   Water     35.3            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 722 hr

Click to predict properties on the Chemicalize site


Advertisement