ChemSpider 2D Image | NOBIN | C20H15NO

NOBIN

  • Molecular FormulaC20H15NO
  • Average mass285.339 Da
  • Monoisotopic mass285.115356 Da
  • ChemSpider ID2852904

More details:






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

(R)-(+)-NOBIN
(S)-(-)-NOBIN
[1,1'-Binaphthalen]-2-ol, 2'-amino- [ACD/Index Name]
1-(2-aminonaphth-1-yl)-2-naphthol
134532-03-9 [RN]
137848-28-3 [RN]
137848-29-4 [RN]
2'-Amino-1,1'-binaphtalén-2-ol [French] [ACD/IUPAC Name]
2'-Amino-1,1'-binaphthalen-2-ol [ACD/IUPAC Name]
2'-Amino-1,1'-binaphthalin-2-ol [German] [ACD/IUPAC Name]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 239.0±24.6 °C
Index of Refraction: 1.767
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1444.52
ACD/KOC (pH 5.5): 6352.62
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1419.66
ACD/KOC (pH 7.4): 6243.29
Polar Surface Area: 46 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 223.7±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.417
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   1.02E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.1149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1316
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5062
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 2.928 (BCF = 847.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.696E+009  hours   (4.04E+008 days)
    Half-Life from Model Lake : 1.058E+011  hours   (4.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000302        1.28         1000       
   Water     9.39            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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