ChemSpider 2D Image | 2'-Methoxy-1,1'-binaphthalen-2-ol | C21H16O2

2'-Methoxy-1,1'-binaphthalen-2-ol

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID282034

More details:






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

[1,1'-Binaphthalen]-2-ol, 2'-methoxy- [ACD/Index Name]
2'-Méthoxy-1,1'-binaphtalén-2-ol [French] [ACD/IUPAC Name]
2'-Methoxy-1,1'-binaphthalen-2-ol [ACD/IUPAC Name]
2'-Methoxy-1,1'-binaphthalin-2-ol [German] [ACD/IUPAC Name]
(R)-(+)-2-Hydroxy-2'-methoxy-1,19-bi-naphthol
(R)-(+)-2-HYDROXY-2'-METHOXY-1,1'-BINAPHTHALENE
(R)-(+)-2-Hydroxy-2'-methoxy-1,1'-bi-naphthol
(R)-2'-Methoxy-[1,1']binaphthalenyl-2-ol
(R)-2'-Methoxy-[1,1'-binaphthalen]-2-ol
(S)-(-)-2-Hydroxy-2'-methoxy-1,19-bi-naphthol
More...

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

CCRIS 4693 [DBID]
NSC255513 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12045] , [NC-15438]
    • Safety:

      20/21/22 Novochemy [NC-12045] , [NC-15438]
      20/21/36/37/39 Novochemy [NC-12045] , [NC-15438]
      GHS07; GHS09 Novochemy [NC-12045] , [NC-15438]
      H304; H403 Novochemy [NC-15438]
      H332; H403 Novochemy [NC-12045]
      P332+P313; P305+P351+P338 Novochemy [NC-12045] , [NC-15438]
      R22 Novochemy [NC-15438]
      R52/53 Novochemy [NC-12045]
      Warning Novochemy [NC-12045] , [NC-15438]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 227.2±9.5 °C
Index of Refraction: 1.702
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4939.92
ACD/KOC (pH 5.5): 15327.42
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4677.47
ACD/KOC (pH 7.4): 14513.10
Polar Surface Area: 29 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 245.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  0.04797
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   2.03E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.557E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8523
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1299
 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):  1.22E-006 Pa (9.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8364 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.649E+005
      Log Koc:  5.984 

 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 = 3.696 (BCF = 4971)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.998E+006  hours   (2.083E+005 days)
    Half-Life from Model Lake : 5.453E+007  hours   (2.272E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0258          1.63         1000       
   Water     5.34            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  49.9            8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

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