ChemSpider 2D Image | bisphenol c | C14H10Cl2O2

bisphenol c

  • Molecular FormulaC14H10Cl2O2
  • Average mass281.134 Da
  • Monoisotopic mass280.005798 Da
  • ChemSpider ID76387

More details:

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

1,1-BIS(4-HYDROXYPHENYL)-2,2-DICHLOROETHYLENE
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene
14868-03-2 [RN]
238-940-0 [EINECS]
4,4'-(2,2-Dichlor-1,1-ethendiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(2,2-Dichloro-1,1-ethenediyl)diphenol [ACD/IUPAC Name]
4,4'-(2,2-Dichloro-1,1-éthènediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(2,2-Dichloroethene-1,1-diyl)diphenol
4,4'-(Dichloroethenylidene)bis[phenol]
bis(4-hydroxyphenyl)-2,2-dichloroethylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2052978 [DBID]
U4668GRX7T [DBID]
BIM-0020410.P001 [DBID]
C14238 [DBID]
CBMicro_020306 [DBID]
UNII:U4668GRX7T [DBID]
UNII-U4668GRX7T [DBID]
ZINC00508310 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 405.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 198.7±27.3 °C
Index of Refraction: 1.661
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 952.27
ACD/KOC (pH 5.5): 4718.35
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 949.01
ACD/KOC (pH 7.4): 4702.19
Polar Surface Area: 40 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 199.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  37.93
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6225
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0721
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2048
 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):  7.81E-005 Pa (5.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0384 
       Octanol/air (Koa) model:  48.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7967 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.515315 E-17 cm3/molecule-sec
      Half-Life =     2.224 Days (at 7E11 mol/cm3)
      Half-Life =     53.373 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+005
      Log Koc:  5.183 

 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 = 2.185 (BCF = 153)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+009  hours   (5.902E+007 days)
    Half-Life from Model Lake : 1.545E+010  hours   (6.439E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.35e-005       3.54         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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