ChemSpider 2D Image | MFCD00075576 | C30H46O2

MFCD00075576

  • Molecular FormulaC30H46O2
  • Average mass438.685 Da
  • Monoisotopic mass438.349792 Da
  • ChemSpider ID106244

More details:

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

1,1-Bis(3,5-di-tert-butyl-2-hydroxyphenyl)ethane
2,2'-(1,1-Ethandiyl)bis[4,6-bis(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-(1,1-Ethanediyl)bis[4,6-bis(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-(1,1-Éthanediyl)bis[4,6-bis(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
2,2′-ethylidene-bis(4,6-di-tert-butylphenol)
2,2'-Ethane-1,1-diylbis(4,6-di-tert-butylphenol)
2,2'-ETHYLIDENEBIS(4,6-DI-TERT-BUTYLPHENOL)
2,2'-ETHYLIDENE-BIS(4,6-DI-TERT-BUTYLPHENOL)
2,4-DI-TERT-BUTYL-6-[1-(3,5-DI-TERT-BUTYL-2-HYDROXYPHENYL)ETHYL]PHENOL
252-816-3 [EINECS]
More...

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

4720936 [DBID]
AY30042JFF [DBID]
372137_ALDRICH [DBID]
UNII:AY30042JFF [DBID]
UNII-AY30042JFF [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 464.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 177.7±21.9 °C
Index of Refraction: 1.524
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.84
ACD/LogD (pH 5.5): 9.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2495144.50
ACD/LogD (pH 7.4): 9.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2494821.25
Polar Surface Area: 40 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 449.7±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) =  9.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-012  (Modified Grain method)
    Subcooled liquid VP: 7.71E-010 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):  0.000107
       log Kow used: 9.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8795e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.440E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.13  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0893
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6119  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8369
 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):  1.03E-007 Pa (7.71E-010 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.2 
       Octanol/air (Koa) model:  2.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3097 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.408E+008
      Log Koc:  8.149 

 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 = 1.445 (BCF = 27.88)
       log Kow used: 9.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.994E+006  hours   (1.664E+005 days)
    Half-Life from Model Lake : 4.358E+007  hours   (1.816E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.0203          7.27         1000       
   Water     0.699           4.32e+003    1000       
   Soil      43.4            8.64e+003    1000       
   Sediment  55.9            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

Click to predict properties on the Chemicalize site


Advertisement