ChemSpider 2D Image | 4,4'-Dichlorobenzhydrol | C13H10Cl2O

4,4'-Dichlorobenzhydrol

  • Molecular FormulaC13H10Cl2O
  • Average mass253.124 Da
  • Monoisotopic mass252.010864 Da
  • ChemSpider ID6766

More details:

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

202-029-6 [EINECS]
4,4'-Dichlorobenzhydrol
90-97-1 [RN]
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)- [ACD/Index Name]
Bis(4-chlorophenyl)methanol [ACD/IUPAC Name]
Bis(4-chlorophényl)méthanol [French] [ACD/IUPAC Name]
Bis(4-chlorphenyl)methanol [German] [ACD/IUPAC Name]
[90-97-1] [RN]
1219805-85-2 [RN]
More...

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

CR5KH591G4 [DBID]
113131_ALDRICH [DBID]
AI3-05090 [DBID]
NSC 121779 [DBID]
NSC121779 [DBID]
NSC5250 [DBID]
UNII:CR5KH591G4 [DBID]
ZINC00155216 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 386.1±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: 145.5±19.1 °C
Index of Refraction: 1.618
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 756.56
ACD/KOC (pH 5.5): 4002.00
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 756.56
ACD/KOC (pH 7.4): 4001.99
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 191.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-007  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  28.29
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.629E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5661
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.00622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2312 E-12 cm3/molecule-sec
      Half-Life =     1.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1512
      Log Koc:  3.180 

 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 = 1.729 (BCF = 53.59)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.663E+004  hours   (4026 days)
    Half-Life from Model Lake : 1.054E+006  hours   (4.393E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.073           25.1         1000       
   Water     11.5            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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