ChemSpider 2D Image | 2-(4-Chlorobenzyl)-3,3-dimethylbutanoyl chloride | C13H16Cl2O

2-(4-Chlorobenzyl)-3,3-dimethylbutanoyl chloride

  • Molecular FormulaC13H16Cl2O
  • Average mass259.172 Da
  • Monoisotopic mass258.057831 Da
  • ChemSpider ID160197

More details:

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

2-(4-Chlorbenzyl)-3,3-dimethylbutanoylchlorid [German] [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-3,3-dimethylbutanoyl chloride [ACD/IUPAC Name]
Benzenepropanoyl chloride, 4-chloro-α-(1,1-dimethylethyl)- [ACD/Index Name]
Chlorure de 2-(4-chlorobenzyl)-3,3-diméthylbutanoyle [French] [ACD/IUPAC Name]
110577-61-2 [RN]
12168-54-6 [RN]
BENZENEPROPANOYLCHLORIDE, 4-CHLORO-A-(1,1-DIMETHYLETHYL)-
Nickel Ferrite

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

Density: 1.1±0.1 g/cm3
Boiling Point: 323.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 129.3±23.5 °C
Index of Refraction: 1.521
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2084.29
ACD/KOC (pH 5.5): 8266.21
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2084.29
ACD/KOC (pH 7.4): 8266.21
Polar Surface Area: 17 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 225.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000477  (Modified Grain method)
    Subcooled liquid VP: 0.00164 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):  5.994
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2112 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -2.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3125
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.0865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8085
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 6.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  5.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  4.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0122 E-12 cm3/molecule-sec
      Half-Life =     1.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2027
      Log Koc:  3.307 

 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 = 2.496 (BCF = 313.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.39  hours
    Half-Life from Model Lake :      215.6  hours   (8.984 days)

 Removal In Wastewater Treatment:
    Total removal:              41.01  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    36.01  percent
    Total to Air:                4.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            42.7         1000       
   Water     8.71            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  3.76            1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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