ChemSpider 2D Image | ES8450000 | C11H13ClO2

ES8450000

  • Molecular FormulaC11H13ClO2
  • Average mass212.673 Da
  • Monoisotopic mass212.060410 Da
  • ChemSpider ID15370

More details:

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

2-(4-Chlorophenyl)-3-methylbutanoic acid [ACD/IUPAC Name]
2-(4-Chlorophenyl)-3-methylbutyric acid
2-(4-Chlorphenyl)-3-methylbutansäure [German] [ACD/IUPAC Name]
2-(p-Chlorophenyl)-3-methylbutyric Acid
2012-74-0 [RN]
217-934-1 [EINECS]
Acide 2-(4-chlorophényl)-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-chloro-α-(1-methylethyl)- [ACD/Index Name]
ES8450000
MFCD00037763 [MDL number]
More...

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

537217_ALDRICH [DBID]
CCRIS 4693 [DBID]
Enamine_004948 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 318.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 146.5±20.9 °C
Index of Refraction: 1.538
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 59.59
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 37 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 179.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.00075 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):  116.8
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -5.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5912
   Biowin2 (Non-Linear Model)     :   0.3086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2400
   Biowin6 (MITI Non-Linear Model):   0.1175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1675
 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):  0.1 Pa (0.00075 mm Hg)
  Log Koa (Koawin est  ): 8.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6810 E-12 cm3/molecule-sec
      Half-Life =     1.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.2
      Log Koc:  2.339 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+004  hours   (463.9 days)
    Half-Life from Model Lake : 1.216E+005  hours   (5066 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.837           38.4         1000       
   Water     19              360          1000       
   Soil      79.5            720          1000       
   Sediment  0.69            3.24e+003    0          
     Persistence Time: 642 hr

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