ChemSpider 2D Image | Bisphenol A, tetramethyl | C19H24O2

Bisphenol A, tetramethyl

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID72016

More details:






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

2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane
2,2-BIS-(3,5-DIMETHYL-4-HYDROXYPHENYL)-PROPANE
227-033-5 [EINECS]
4,4'-(2,2-Propandiyl)bis(2,6-dimethylphenol) [German] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis(2,6-dimethylphenol) [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis(2,6-diméthylphénol) [French] [ACD/IUPAC Name]
4,4'-Isopropylidenebis(2,6-dimethylphenol)
4,4'-Propane-2,2-diylbis(2,6-dimethylphenol)
5613-46-7 [RN]
Bisphenol A, tetramethyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

450502_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 73730 [DBID]
NSC73730 [DBID]
ZINC00057030 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 190.2±21.9 °C
Index of Refraction: 1.575
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3086.66
ACD/KOC (pH 5.5): 10948.88
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3084.73
ACD/KOC (pH 7.4): 10942.06
Polar Surface Area: 40 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 264.7±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.6009
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.490E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.7978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1719  (months      )
   Biowin4 (Primary Survey Model) :   3.0892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2617
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3647
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4683 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.618E+005
      Log Koc:  5.750 

 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 = 3.791 (BCF = 6177)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.26E+007  hours   (3.025E+006 days)
    Half-Life from Model Lake :  7.92E+008  hours   (3.3E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.000208        6.19         1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.92e+003 hr




                    

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