Found 1 result

Search term: UFFRXKCBFTZHIG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00026285 | C22H30O2

MFCD00026285

  • Molecular FormulaC22H30O2
  • Average mass326.472 Da
  • Monoisotopic mass326.224579 Da
  • ChemSpider ID216169

More details:

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

[1,1'-Biphenyl]-4,4'-diol, 3,3'-bis(1,1-dimethylethyl)-5,5'-dimethyl- [ACD/Index Name]
3,3'-Dimethyl-5,5'-bis(2-methyl-2-propanyl)-4,4'-biphenyldiol [ACD/IUPAC Name]
3,3'-Dimethyl-5,5'-bis(2-methyl-2-propanyl)-4,4'-biphenyldiol [German] [ACD/IUPAC Name]
3,3'-Diméthyl-5,5'-bis(2-méthyl-2-propanyl)-4,4'-biphényldiol [French] [ACD/IUPAC Name]
3,3'-ditert-butyl-5,5'-dimethyl[1,1'-biphenyl]-4,4'-diol
3432-00-6 [RN]
6,6'-DI-TERT.BUTYL-4,4'-BI-ORTHO-CRESOL
MFCD00026285
2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-6-methylphenol
3,3'-Di-tert-butyl-5,5'-dimethyl-[1,1'-biphenyl]-4,4'-diol

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

NCGC00014344 [DBID]
NCI60_000795 [DBID]
NCI60_004680 [DBID]
NCIStruc1_001435 [DBID]
NCIStruc2_001715 [DBID]
NSC135463 [DBID]
NSC-135463 [DBID]
NSC60666 [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: 415.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 177.4±23.3 °C
Index of Refraction: 1.549
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20771.31
ACD/KOC (pH 5.5): 42857.44
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20768.41
ACD/KOC (pH 7.4): 42851.46
Polar Surface Area: 40 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 317.5±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-008 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):  0.008483
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-011  atm-m3/mole
   Group Method:   3.54E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -8.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5652
   Biowin2 (Non-Linear Model)     :   0.1089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0165  (months      )
   Biowin4 (Primary Survey Model) :   3.0121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2736
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 16.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  8.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3801 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.378E+006
      Log Koc:  6.376 

 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 = 3.387 (BCF = 2438)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.988E+007  hours   (1.245E+006 days)
    Half-Life from Model Lake :  3.26E+008  hours   (1.358E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00412         9.05         1000       
   Water     1.19            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement