ChemSpider 2D Image | 1-(4-tert-Butylphenyl)-2,2-dichloroethanone | C12H14Cl2O

1-(4-tert-Butylphenyl)-2,2-dichloroethanone

  • Molecular FormulaC12H14Cl2O
  • Average mass245.145 Da
  • Monoisotopic mass244.042175 Da
  • ChemSpider ID2284492

More details:

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

1-(4-tert-Butylphenyl)-2,2-dichloroethanone
2,2-Dichlor-1-[4-(2-methyl-2-propanyl)phenyl]ethanon [German] [ACD/IUPAC Name]
2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one
2,2-Dichloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone
2,2-Dichloro-1-[4-(2-methyl-2-propanyl)phenyl]ethanone [ACD/IUPAC Name]
2,2-Dichloro-1-[4-(2-méthyl-2-propanyl)phényl]éthanone [French] [ACD/IUPAC Name]
256-772-6 [EINECS]
50807-17-5 [RN]
Ethanone, 2,2-dichloro-1-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
1-(4-(tert-butyl)phenyl)-2,2-dichloroethan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 318.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 134.0±25.7 °C
Index of Refraction: 1.522
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1152.46
ACD/KOC (pH 5.5): 5408.92
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1152.46
ACD/KOC (pH 7.4): 5408.92
Polar Surface Area: 17 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 210.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000476  (Modified Grain method)
    Subcooled liquid VP: 0.00146 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):  9.326
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.289 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2310
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0765  (months      )
   Biowin4 (Primary Survey Model) :   3.1172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1538
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7056
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 7.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6279 E-12 cm3/molecule-sec
      Half-Life =     2.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1005
      Log Koc:  3.002 

 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 = 1.554 (BCF = 35.77)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      293.5  hours   (12.23 days)
    Half-Life from Model Lake :       3334  hours   (138.9 days)

 Removal In Wastewater Treatment:
    Total removal:              31.09  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.64  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.829           55.5         1000       
   Water     13              1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  4.1             1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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