Found 1 result

Search term: DJWVKJAGMVZYFP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Tetrachloroacetone | C3H2Cl4O

Tetrachloroacetone

  • Molecular FormulaC3H2Cl4O
  • Average mass195.859 Da
  • Monoisotopic mass193.885971 Da
  • ChemSpider ID11929

More details:

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

1,1,3,3-Tetrachloraceton [German] [ACD/IUPAC Name]
1,1,3,3-Tetrachloroacetone [ACD/IUPAC Name]
1,1,3,3-Tétrachloroacétone [French] [ACD/IUPAC Name]
1,1,3,3-tetrachloropropan-2-one
1,1,3,3-Tetrachloropropanone
211-172-3 [EINECS]
2-Propanone, 1,1,3,3-tetrachloro- [ACD/Index Name]
632-21-3 [RN]
Bischloromethyl ketone
Tetrachloroacetone
More...

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

J7R42FF17P [DBID]
BRN 1754083 [DBID]
CCRIS 7471 [DBID]
NSC 137844 [DBID]
NSC137844 [DBID]
UNII:J7R42FF17P [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 191.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 73.7±26.5 °C
Index of Refraction: 1.493
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.78
ACD/KOC (pH 5.5): 650.51
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.78
ACD/KOC (pH 7.4): 650.51
Polar Surface Area: 17 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 121.5±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):  211.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.834  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  183 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.32e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24660 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -4.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2156
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0511  (months      )
   Biowin4 (Primary Survey Model) :   3.1405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1502
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0539
 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):  101 Pa (0.759 mm Hg)
  Log Koa (Koawin est  ): 5.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-008 
       Octanol/air (Koa) model:  3.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-006 
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  2.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2241 E-12 cm3/molecule-sec
      Half-Life =    47.727 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-006 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1075  hours   (44.81 days)
    Half-Life from Model Lake : 1.185E+004  hours   (493.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.25            1.15e+003    1000       
   Water     51.2            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 824 hr

Click to predict properties on the Chemicalize site


Advertisement