ChemSpider 2D Image | GP1750000 | C17H20O2

GP1750000

  • Molecular FormulaC17H20O2
  • Average mass256.340 Da
  • Monoisotopic mass256.146332 Da
  • ChemSpider ID6368

More details:

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

2,2-Bis(4-hydroxy-3-methylphenyl)propane
201-240-0 [EINECS]
4,4'-(2,2-Propandiyl)bis(2-methylphenol) [German] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis(2-methylphenol) [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis(2-méthylphénol) [French] [ACD/IUPAC Name]
4,4'-ISOPROPYLIDENEDI-O-CRESOL
4,4'-Propane-2,2-diylbis(2-methylphenol)
4-[1-(4-hydroxy-3-methylphenyl)-1-methylethyl]-2-methylphenol
79-97-0 [RN]
bisphenol c
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

98817I7XJ2 [DBID]
423300_ALDRICH [DBID]
553476_ALDRICH [DBID]
AI3-61721 [DBID]
B45712_ALDRICH [DBID]
BRN 2053755 [DBID]
C14339 [DBID]
CCRIS 5836 [DBID]
NSC 408489 [DBID]
NSC408489 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 389.8±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 190.6±21.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 852.02
    ACD/KOC (pH 5.5): 4357.28
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 851.27
    ACD/KOC (pH 7.4): 4353.42
    Polar Surface Area: 40 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 232.1±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-008  (Modified Grain method)
    MP  (exp database):  138-140 deg C
    BP  (exp database):  238-240 @ 12 mm Hg deg C
    Subcooled liquid VP: 1.04E-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):  7.459
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.6495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2786
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8120
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 14.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9100 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.055E+005
      Log Koc:  5.313 

 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 = 2.948 (BCF = 887.1)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.37E+007  hours   (3.487E+006 days)
    Half-Life from Model Lake : 9.131E+008  hours   (3.804E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000122        2.59         1000       
   Water     9.26            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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