ChemSpider 2D Image | 4,4'-(2-Methylpropylidene)bisphenol | C16H18O2

4,4'-(2-Methylpropylidene)bisphenol

  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID197425

More details:

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

4,4'-(2-Methyl-1,1-propandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(2-Methyl-1,1-propanediyl)diphenol [ACD/IUPAC Name]
4,4'-(2-Méthyl-1,1-propanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(2-Methylpropylidene)bisphenol
Phenol, 4,4'-(2-methylpropylidene)bis- [ACD/Index Name]
"4,4`-ISOBUTYLIDENEDIPHENOL"
001844-00-4 [RN]
1844-00-4 [RN]
21323-29-5 [RN]
4,4'-(2-Methylpropane-1,1-diyl)diphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0006576.P001 [DBID]
C15278 [DBID]
CBMicro_006677 [DBID]
NSC17960 [DBID]
ZINC01216466 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 393.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 185.0±16.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 353.31
    ACD/KOC (pH 5.5): 2320.44
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.58
    ACD/KOC (pH 7.4): 2315.62
    Polar Surface Area: 40 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 216.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  31.36
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.8768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1258
   Biowin6 (MITI Non-Linear Model):   0.0886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1723
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 13.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  6.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5972 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.328 (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 = 2.456 (BCF = 285.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.47E+007  hours   (3.113E+006 days)
    Half-Life from Model Lake :  8.15E+008  hours   (3.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00012         3            1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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