ChemSpider 2D Image | Permanax | C29H40O2

Permanax

  • Molecular FormulaC29H40O2
  • Average mass420.627 Da
  • Monoisotopic mass420.302826 Da
  • ChemSpider ID6241

More details:

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

2,2'-Methylenbis[4-methyl-6-(1-methylcyclohexyl)phenol] [German] [ACD/IUPAC Name]
2,2'-Methylenebis(6-(1-methylcyclohexyl)-p-cresol)
2,2'-Methylenebis[4-methyl-6-(1-methylcyclohexyl)phenol] [ACD/IUPAC Name]
2,2'-Méthylènebis[4-méthyl-6-(1-méthylcyclohexyl)phénol] [French] [ACD/IUPAC Name]
2,2'-Methylenebis[6-(1-methylcyclohexyl)-p-cresol]
2-{[2-HYDROXY-5-METHYL-3-(1-METHYLCYCLOHEXYL)PHENYL]METHYL}-4-METHYL-6-(1-METHYLCYCLOHEXYL)PHENOL
201-044-5 [EINECS]
77-62-3 [RN]
Permanax
Phenol, 2,2'-methylenebis[4-methyl-6-(1-methylcyclohexyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7TIR91VDI9 [DBID]
BAS 01119046 [DBID]
HSDB 5215 [DBID]
UNII:7TIR91VDI9 [DBID]
UNII-7TIR91VDI9 [DBID]
ZINC02517085 [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: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 219.2±24.7 °C
Index of Refraction: 1.567
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.78
ACD/LogD (pH 5.5): 8.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 950880.75
ACD/LogD (pH 7.4): 8.46
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 949189.88
Polar Surface Area: 40 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 397.5±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) =  10.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.14E-011 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):  6.426e-006
       log Kow used: 10.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-011  atm-m3/mole
   Group Method:   8.29E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.69  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5751
   Biowin2 (Non-Linear Model)     :   0.0540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2773
 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):  6.85E-009 Pa (5.14E-011 mm Hg)
  Log Koa (Koawin est  ): 19.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  438 
       Octanol/air (Koa) model:  6.55E+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 =  54.3191 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.363 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    :  2.809E+008
      Log Koc:  8.449 

 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: 10.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.448E+009  hours   (6.035E+007 days)
    Half-Life from Model Lake :  1.58E+010  hours   (6.584E+008 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       0.00876         4.73         1000       
   Water     0.658           4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.6            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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