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Search term: MF = 'C_{28}H_{30}O_{2}'
ChemSpider 2D Image | 6,6'-Di-tert-butyl-[1,1'-binaphthalene]-2,2'-diol | C28H30O2

6,6'-Di-tert-butyl-[1,1'-binaphthalene]-2,2'-diol

  • Molecular FormulaC28H30O2
  • Average mass398.537 Da
  • Monoisotopic mass398.224579 Da
  • ChemSpider ID8867616

More details:

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

[1,1'-Binaphthalene]-2,2'-diol, 6,6'-bis(1,1-dimethylethyl)- [ACD/Index Name]
205107-34-2 [RN]
6,6'-Bis(2-méthyl-2-propanyl)-1,1'-binaphtalène-2,2'-diol [French] [ACD/IUPAC Name]
6,6'-Bis(2-methyl-2-propanyl)-1,1'-binaphthalene-2,2'-diol [ACD/IUPAC Name]
6,6'-Bis(2-methyl-2-propanyl)-1,1'-binaphthalin-2,2'-diol [German] [ACD/IUPAC Name]
6,6'-Di-tert-butyl-[1,1'-binaphthalene]-2,2'-diol
(R)-6,6'-dibutyl-1,1'-bi-2-naphthol
(R)-6,6'-Di-tert-butyl[1,1'-binaphthalene]-2,2'-diol
(R)-6,6'-Di-tert-butyl-[1,1'-binaphthalene]-2,2'-diol
(S)-6,6'-Di-tert-butyl[1,1'-binaphthalene]-2,2'-diol
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 227.7±23.3 °C
Index of Refraction: 1.639
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.41
ACD/BCF (pH 5.5): 249927.36
ACD/KOC (pH 5.5): 254201.48
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 227896.19
ACD/KOC (pH 7.4): 231793.55
Polar Surface Area: 40 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 353.2±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) =  8.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-014  (Modified Grain method)
    Subcooled liquid VP: 6.46E-012 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):  2.026e-005
       log Kow used: 8.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-013  atm-m3/mole
   Group Method:   1.47E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.222E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.97  (KowWin est)
  Log Kaw used:  -10.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4216
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0069  (months      )
   Biowin4 (Primary Survey Model) :   3.0452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1252
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1027
 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):  8.61E-010 Pa (6.46E-012 mm Hg)
  Log Koa (Koawin est  ): 19.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+003 
       Octanol/air (Koa) model:  1.97E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2837 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+008
      Log Koc:  8.048 

 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 = 2.114 (BCF = 130.1)
       log Kow used: 8.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.951E+009  hours   (3.313E+008 days)
    Half-Life from Model Lake : 8.674E+010  hours   (3.614E+009 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       0.0103          1.28         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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