ChemSpider 2D Image | BINOL | C20H14O2

BINOL

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID11269

More details:



Featured data source



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

(±)-BINOL
(1,1-BINAPHTHALENE)-2,2'-DIOL, (±)-
(R)-(+)-1,1'-Bi-2-naphthol
(R)-1,1'-Bi-2-naphthol
(R,S)-Binol
(S)-(-)-1,1'-Bi-2-naphthol
(S)-1,1-Bi-2-Naphthol
[1,1'-Binaphthalene]-2,2'-diol [ACD/Index Name]
1,1′-binaphthyl-2,2′-diol
1,1'-bi(2-naphthol)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

104655_ALDRICH [DBID]
14382_FLUKA [DBID]
14383_FLUKA [DBID]
14384_FLUKA [DBID]
246948_ALDRICH [DBID]
246956_ALDRICH [DBID]
AI3-19388 [DBID]
BRN 0997518 [DBID]
NSC 27049 [DBID]
NSC27049 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 462.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 218.9±19.2 °C
Index of Refraction: 1.758
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1188.38
ACD/KOC (pH 5.5): 5526.50
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1052.81
ACD/KOC (pH 7.4): 4896.06
Polar Surface Area: 40 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 219.8±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-012  (Modified Grain method)
    MP  (exp database):  214-217 deg C
    Subcooled liquid VP: 7.5E-010 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):  0.1744
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-014  atm-m3/mole
   Group Method:   3.08E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -11.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.6813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1476
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  1.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3674 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.195E+006
      Log Koc:  6.342 

 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 = 3.264 (BCF = 1838)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.217E+010  hours   (1.34E+009 days)
    Half-Life from Model Lake : 3.509E+011  hours   (1.462E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000316        1.55         1000       
   Water     7.39            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  23.3            8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

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