ChemSpider 2D Image | Chlorfenethol | C14H12Cl2O

Chlorfenethol

  • Molecular FormulaC14H12Cl2O
  • Average mass267.151 Da
  • Monoisotopic mass266.026520 Da
  • ChemSpider ID6372

More details:






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

1,1-Bis(4-chlorophenyl)ethanol [ACD/IUPAC Name]
1,1-Bis(4-chlorophényl)éthanol [French] [ACD/IUPAC Name]
1,1-Bis(4-chlorphenyl)-aethanol [German]
1,1-Bis(4-chlorphenyl)ethanol [German] [ACD/IUPAC Name]
1,1-Bis(p-chlorophenyl)ethanol
1,1-Bis(p-chlorophenyl)methyl Carbinol
1,1-Bis(p-chlorophenyl)methylcarbinol
1,1-Bis(p-chorophenyl)ethanol
201-246-3 [EINECS]
4,4'-Dichloro-(methyl benzhydrol)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2505345 [DBID]
ENT 9624 [DBID]
34319_RIEDEL [DBID]
AI3-09624 [DBID]
BRN 2505345 [DBID]
Caswell No. 310 [DBID]
ENT 9,624 [DBID]
EPA Pesticide Chemical Code 031101 [DBID]
HSDB 1569 [DBID]
NCGC00166131-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2018 (estimated with error: 89) NIST Spectra mainlib_292087, replib_53712, replib_12918, replib_238541
    • Retention Index (Linear):

      1853 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 80068; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 386.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 145.6±19.1 °C
Index of Refraction: 1.601
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1050.63
ACD/KOC (pH 5.5): 5062.37
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1050.63
ACD/KOC (pH 7.4): 5062.36
Polar Surface Area: 20 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 207.6±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    MP  (exp database):  70 deg C
    Subcooled liquid VP: 4.02E-006 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):  9.674
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.523E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0716
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9835  (months      )
   Biowin4 (Primary Survey Model) :   2.9782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0635
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1457
 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):  0.000536 Pa (4.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0056 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9478 E-12 cm3/molecule-sec
      Half-Life =     2.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2274
      Log Koc:  3.357 

 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 = 2.728 (BCF = 534.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.477E+004  hours   (3115 days)
    Half-Life from Model Lake : 8.158E+005  hours   (3.399E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0557          65           1000       
   Water     8.05            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.07            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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