ChemSpider 2D Image | Bisphenol P | C24H26O2

Bisphenol P

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID547401

More details:






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

2167-51-3 [RN]
4-(1-(4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl)-1-methylethyl)phenol
4,4'-((p-Phenylene)diisopropylidene)diphenol
4,4'-(1,4-Phenylendi-2,2-propandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,4-Phenylenedi-2,2-propanediyl)diphenol [ACD/IUPAC Name]
4,4'-(1,4-Phénylènedi-2,2-propanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(1,4-phenylenediisopropylidene)bisphenol
4,4'-(1,4-Phenylenedipropane-2,2-diyl)diphenol
Bisphenol P
Bisphenol??P
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

450472_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 514.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 230.1±21.9 °C
Index of Refraction: 1.595
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18437.49
ACD/KOC (pH 5.5): 39352.66
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18415.38
ACD/KOC (pH 7.4): 39305.46
Polar Surface Area: 40 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 312.8±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-011  (Modified Grain method)
    Subcooled liquid VP: 4.1E-009 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):  0.113
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4464
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1220  (months      )
   Biowin4 (Primary Survey Model) :   3.1204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0453
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1344
 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):  5.47E-007 Pa (4.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49 
       Octanol/air (Koa) model:  7.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0658 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+007
      Log Koc:  7.115 

 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 = 4.115 (BCF = 1.304e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.568E+008  hours   (3.153E+007 days)
    Half-Life from Model Lake : 8.256E+009  hours   (3.44E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000971        2.98         1000       
   Water     1.92            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.53e+003 hr




                    

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