ChemSpider 2D Image | Bisphenol AP | C20H18O2

Bisphenol AP

  • Molecular FormulaC20H18O2
  • Average mass290.356 Da
  • Monoisotopic mass290.130676 Da
  • ChemSpider ID541979

More details:






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

4,4'-(1-Phenyl-1,1-ethandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1-Phenyl-1,1-ethanediyl)diphenol [ACD/IUPAC Name]
4,4'-(1-Phényl-1,1-éthanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(1-phenylethane-1,1-diyl)diphenol
4,4'-(α-methylbenzylidene)diphenol
4,4′-(1-Phenylethylidene)bisphenol
433-130-5 [EINECS]
Bisphenol AP
Phenol, 4,4'-(1-phenylethylidene)bis- [ACD/Index Name]
QR DX1&R&R DQ [WLN]
More...

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

450456_ALDRICH [DBID]
ZINC03864929 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 221.7±20.5 °C
Index of Refraction: 1.633
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1263.27
ACD/KOC (pH 5.5): 5776.26
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1261.38
ACD/KOC (pH 7.4): 5767.63
Polar Surface Area: 40 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 246.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  3.758
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7851
   Biowin2 (Non-Linear Model)     :   0.6854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1516
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4387
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7062 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.825E+006
      Log Koc:  6.261 

 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 = 3.042 (BCF = 1101)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+009  hours   (7.463E+007 days)
    Half-Life from Model Lake : 1.954E+010  hours   (8.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       9.65e-005       3.03         1000       
   Water     8.78            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.15e+003 hr




                    

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