ChemSpider 2D Image | 2,2'-(2-Methyl-1,1-propanediyl)bis[6-cyclopentyl-4-(2-methyl-2-propanyl)phenol] | C34H50O2

2,2'-(2-Methyl-1,1-propanediyl)bis[6-cyclopentyl-4-(2-methyl-2-propanyl)phenol]

  • Molecular FormulaC34H50O2
  • Average mass490.760 Da
  • Monoisotopic mass490.381073 Da
  • ChemSpider ID15224574

More details:

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

2,2'-(2-Methyl-1,1-propandiyl)bis[6-cyclopentyl-4-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-(2-Methyl-1,1-propanediyl)bis[6-cyclopentyl-4-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-(2-Méthyl-1,1-propanediyl)bis[6-cyclopentyl-4-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
299-669-1 [EINECS]
93893-77-7 [RN]
Phenol, 2,2'-(2-methylpropylidene)bis[6-cyclopentyl-4-(1,1-dimethylethyl)- [ACD/Index Name]
2,2'-(2-methylpropylidene)bis[6-cyclopentyl-4-(1,1-dimethylethyl)phenol]
2,2'-(2-METHYLPROPYLIDENE)BIS[6-CYCLOPENTYL-4-(TERT-BUTYL)PHENOL]
4-TERT-BUTYL-2-[1-(5-TERT-BUTYL-3-CYCLOPENTYL-2-HYDROXYPHENYL)-2-METHYLPROPYL]-6-CYCLOPENTYLPHENOL

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 191.8±23.3 °C
Index of Refraction: 1.553
Molar Refractivity: 152.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 11.25
ACD/LogD (pH 5.5): 10.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7152712.00
ACD/LogD (pH 7.4): 10.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7142368.50
Polar Surface Area: 40 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 476.6±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) =  10.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-014  (Modified Grain method)
    Subcooled liquid VP: 6.13E-012 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):  1.63e-006
       log Kow used: 10.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6007e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.87  (KowWin est)
  Log Kaw used:  -8.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5417
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5786  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7066  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3702
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0593
 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):  8.17E-010 Pa (6.13E-012 mm Hg)
  Log Koa (Koawin est  ): 18.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+003 
       Octanol/air (Koa) model:  2.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6735 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.536E+009
      Log Koc:  9.549 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.011E+006  hours   (2.921E+005 days)
    Half-Life from Model Lake : 7.648E+007  hours   (3.187E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0166          5.07         1000       
   Water     0.714           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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