ChemSpider 2D Image | SL9800000 | C25H36O2

SL9800000

  • Molecular FormulaC25H36O2
  • Average mass368.552 Da
  • Monoisotopic mass368.271515 Da
  • ChemSpider ID6662

More details:

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

2,2'-methanediylbis(6-tert-butyl-4-ethylphenol)
2,2'-Methylenbis[4-ethyl-6-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-METHYLENEBIS(4-ETHYL-6-TERT-BUTYLPHENOL)
2,2'-Methylenebis(6-tert-butyl-4-ethylphenol)
2,2'-Methylenebis[4-ethyl-6-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-Méthylènebis[4-éthyl-6-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
201-814-0 [EINECS]
88-24-4 [RN]
MFCD00026296
Phenol, 2,2'-methylenebis[6-(1,1-dimethylethyl)-4-ethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RZW97F6CTS [DBID]
413143_ALDRICH [DBID]
AI3-25275 [DBID]
AO 425 [DBID]
BRN 2016207 [DBID]
CCRIS 7788 [DBID]
HSDB 5257 [DBID]
NSC 7782 [DBID]
NSC7782 [DBID]
UNII:RZW97F6CTS [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 452.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 187.5±21.9 °C
Index of Refraction: 1.544
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101001.71
ACD/KOC (pH 5.5): 132946.61
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 100990.95
ACD/KOC (pH 7.4): 132932.45
Polar Surface Area: 40 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 364.7±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) =  8.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-010  (Modified Grain method)
    MP  (exp database):  119-122 deg C
    Subcooled liquid VP: 5E-009 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):  0.0004124
       log Kow used: 8.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-011  atm-m3/mole
   Group Method:   1.90E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.879E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.95  (KowWin est)
  Log Kaw used:  -8.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5999
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8487  (months      )
   Biowin4 (Primary Survey Model) :   2.8829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2516
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0546
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 17.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  7.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9402 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+007
      Log Koc:  7.205 

 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 = 1.687 (BCF = 48.67)
       log Kow used: 8.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.916E+007  hours   (2.465E+006 days)
    Half-Life from Model Lake : 6.454E+008  hours   (2.689E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00126         6.27         1000       
   Water     1.15            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.2e+003 hr

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