ChemSpider 2D Image | binaphthol | C20H14O

binaphthol

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID2036089

More details:

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

[1,1'-Binaphthalen]-2-ol [ACD/Index Name]
1-(1-NAPHTHYL)-2-NAPHTHOL
1,1′-binaphthol
1,1'-Binaphtalén-2-ol [French] [ACD/IUPAC Name]
1,1'-Binaphthalen-2-ol [ACD/IUPAC Name]
1,1'-Binaphthalin-2-ol [German] [ACD/IUPAC Name]
73572-12-0 [RN]
binaphthol
MV93Q60HMS
UNII:MV93Q60HMS
More...

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

ZINC03851703 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 433.6±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 206.8±12.0 °C
    Index of Refraction: 1.731
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9750.15
    ACD/KOC (pH 5.5): 24938.82
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9461.63
    ACD/KOC (pH 7.4): 24200.85
    Polar Surface Area: 20 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 221.4±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  0.08373
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-010  atm-m3/mole
   Group Method:   2.50E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -7.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7347
   Biowin2 (Non-Linear Model)     :   0.5196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0790
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3238
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  6.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2081 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.328E+006
      Log Koc:  6.123 

 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 = 3.634 (BCF = 4307)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.851E+006  hours   (1.604E+005 days)
    Half-Life from Model Lake : 4.201E+007  hours   (1.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0188          2.14         1000       
   Water     5.35            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  43.5            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement