ChemSpider 2D Image | 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid | C18H25Cl3O2

2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid

  • Molecular FormulaC18H25Cl3O2
  • Average mass379.749 Da
  • Monoisotopic mass378.092010 Da
  • ChemSpider ID8105362

More details:

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

2,2-Dichlor-12-(4-chlorphenyl)dodecansäure [German] [ACD/IUPAC Name]
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid [ACD/IUPAC Name]
2,2-dichloro-12-(p-chlorophenyl)-dodecanoic acid
221564-97-2 [RN]
Acide 2,2-dichloro-12-(4-chlorophényl)dodécanoïque [French] [ACD/IUPAC Name]
Benzenedodecanoic acid, α,α,4-trichloro- [ACD/Index Name]
BM-17.0744
k111

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

K-111 [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: 474.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 240.9±24.6 °C
Index of Refraction: 1.533
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 24.67
ACD/KOC (pH 5.5): 35.09
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 13.80
ACD/KOC (pH 7.4): 19.64
Polar Surface Area: 37 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 316.7±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) =  8.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 8.43E-007 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):  0.0006139
       log Kow used: 8.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001265 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.45  (KowWin est)
  Log Kaw used:  -5.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1050
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8846  (months      )
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0126
 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):  0.000112 Pa (8.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  24.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9315 E-12 cm3/molecule-sec
      Half-Life =     0.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.744E+004
      Log Koc:  4.676 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+004  hours   (688.1 days)
    Half-Life from Model Lake : 1.803E+005  hours   (7513 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0751          17.2         1000       
   Water     1.28            1.44e+003    1000       
   Soil      35.4            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

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