ChemSpider 2D Image | PA3500000 | C23H32O2

PA3500000

  • Molecular FormulaC23H32O2
  • Average mass340.499 Da
  • Monoisotopic mass340.240234 Da
  • ChemSpider ID8092

More details:

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

2,2'-Methylenebis[6-tert-butyl-p-cresol]
119-47-1 [RN]
1X1&1&R BQ E1 C1R BQ E1 CX1&1&1 [WLN]
2,2'-Methylenbis[4-methyl-6-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-methylenebis(6-tert-butyl-4-methylphenol)
2,2'-Methylenebis(6-tert-butyl-4-methyl-phenol)
2,2'-Methylenebis[4-methyl-6-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-Méthylènebis[4-méthyl-6-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
204-327-1 [EINECS]
2-tert-Butyl-6-(2-hydroxy-3-tert-butyl-5-methyl-benzyl)-4-methyl-phenol
More...

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

KVM0X4X57B [DBID]
413135_ALDRICH [DBID]
AI3-18027 [DBID]
AO 2246 [DBID]
BRN 2062676 [DBID]
Calco 2246 [DBID]
CAO 14 [DBID]
CAO-14 [DBID]
CCRIS 4919 [DBID]
HSDB 5585 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2398 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 523 K; CAS no: 119471; Active phase: SE-30; Carrier gas: He; Substrate: N_AW_HMDS; Data type: Kovats RI; Authors: Verevkin, S.P.; Nesterov, O.A.; Rempel, P.D.; Synkova, N.V.; Shashkin, N.P., Chromatographic determination of the products of condensation of alkylphenols with formic aldehyde, Zh. Anal. Khim., 43, 1990, 760-761.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2365.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 8 min; Start time: 2 min; CAS no: 119471; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ai-Nong, Y.; Bao-Guo, S., Flavour substances of Chinese traditional smoke-cured bacon, Food Chem., 89, 2005, 227-233.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 181.2±21.9 °C
Index of Refraction: 1.551
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32143.55
ACD/KOC (pH 5.5): 58581.66
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32139.78
ACD/KOC (pH 7.4): 58574.78
Polar Surface Area: 40 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 331.6±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) =  7.97
    Log Kow (Exper. database match) =  6.25
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    MP  (exp database):  123 deg C
    Subcooled liquid VP: 2.34E-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):  0.1235
       log Kow used: 6.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.02 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030205 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-011  atm-m3/mole
   Group Method:   7.92E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.997E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (exp database)
  Log Kaw used:  -8.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.1513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9107  (months      )
   Biowin4 (Primary Survey Model) :   2.9234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3954
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8578 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.297E+006
      Log Koc:  6.633 

 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 = 3.663 (BCF = 4597)
       log Kow used: 6.25 (expkow database)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.364E+008  hours   (5.684E+006 days)
    Half-Life from Model Lake : 1.488E+009  hours   (6.201E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000195        6.28         1000       
   Water     1.91            1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.58e+003 hr

Click to predict properties on the Chemicalize site


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