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ChemSpider 2D Image | 2-Chloro-1-(4-chloro-3-methylphenyl)ethanone | C9H8Cl2O

2-Chloro-1-(4-chloro-3-methylphenyl)ethanone

  • Molecular FormulaC9H8Cl2O
  • Average mass203.065 Da
  • Monoisotopic mass201.995224 Da
  • ChemSpider ID515271

More details:

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

2-Chlor-1-(4-chlor-3-methylphenyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(4-chloro-3-methylphenyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(4-chloro-3-méthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(4-chloro-3-methylphenyl)- [ACD/Index Name]
157652-32-9 [RN]
2-chloro-1-(4-chloro-3-methylphenyl)ethan-1-one
2-chloro-1-(4-chloro-3-methyl-phenyl)-ethanone
4-Chloro-3-methylphenacyl chloride
65610-03-9 [RN]
Ethanone, 2-chloro-1-(4-chloro-3-methylphenyl)- (9CI)
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 129.4±24.3 °C
Index of Refraction: 1.546
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.60
ACD/KOC (pH 5.5): 1441.03
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.60
ACD/KOC (pH 7.4): 1441.03
Polar Surface Area: 17 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 160.6±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
    Subcooled liquid VP: 0.00433 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.48
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-006  atm-m3/mole
   Group Method:   3.01E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.228E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -3.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6048
 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):  0.577 Pa (0.00433 mm Hg)
  Log Koa (Koawin est  ): 7.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-006 
       Octanol/air (Koa) model:  2.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000188 
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  0.000224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9350 E-12 cm3/molecule-sec
      Half-Life =     5.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239
      Log Koc:  2.378 

 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 = 0.862 (BCF = 7.277)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      278.6  hours   (11.61 days)
    Half-Life from Model Lake :       3159  hours   (131.6 days)

 Removal In Wastewater Treatment:
    Total removal:               7.00  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.71  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             133          1000       
   Water     18.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.552           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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