ChemSpider 2D Image | 3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol | C22H30O4

3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID106516

More details:

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

3-tert-Butyl-4-hydroxyanisole dimer
[1,1'-Biphenyl]-2,2'-diol, 3,3'-bis(1,1-dimethylethyl)-5,5'-dimethoxy- [ACD/Index Name]
14078-41-2 [RN]
1X1&1&R BQ EO1 CR BQ EO1 CX1&1&1 [WLN]
2,2'-Dihydroxy-3,3'-di-tert-butyl-5,5'-dimethoxydiphenyl
3,3'-Bis(1,1-dimethylethyl)-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diol
3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diol
5,5'-Dimethoxy-3,3'-bis(2-methyl-2-propanyl)-2,2'-biphenyldiol [ACD/IUPAC Name]
5,5'-Dimethoxy-3,3'-bis(2-methyl-2-propanyl)-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
5,5'-Diméthoxy-3,3'-bis(2-méthyl-2-propanyl)-2,2'-biphényldiol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S16M65880C [DBID]
CCRIS 3747 [DBID]
UNII:S16M65880C [DBID]
UNII-S16M65880C [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: 464.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 234.5±28.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2482.03
    ACD/KOC (pH 5.5): 9366.94
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2481.13
    ACD/KOC (pH 7.4): 9363.56
    Polar Surface Area: 59 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 333.0±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-011  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.03411
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   2.03E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.6869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.2573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3360
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3332
 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):  5.32E-007 Pa (3.99E-009 mm Hg)
  Log Koa (Koawin est  ): 18.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64 
       Octanol/air (Koa) model:  3.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2638 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 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    :  4.594E+005
      Log Koc:  5.662 

 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 = 4.069 (BCF = 1.171e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.461E+007  hours   (2.275E+006 days)
    Half-Life from Model Lake : 5.957E+008  hours   (2.482E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.00815         2.21         1000       
   Water     1.5             1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 5.36e+003 hr

    Click to predict properties on the Chemicalize site


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