ChemSpider 2D Image | α-naphtholbenzein | C27H20O3

α-naphtholbenzein

  • Molecular FormulaC27H20O3
  • Average mass392.446 Da
  • Monoisotopic mass392.141235 Da
  • ChemSpider ID73430

More details:






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

1-Naphthalenemethanol, 4-hydroxy-α-(4-hydroxy-1-naphthalenyl)-α-phenyl- [ACD/Index Name]
230-116-9 [EINECS]
4,4'-[Hydroxy(phenyl)methylen]di(1-naphthol) [German] [ACD/IUPAC Name]
4,4'-[Hydroxy(phenyl)methylene]di(1-naphthol) [ACD/IUPAC Name]
4,4'-[Hydroxy(phényl)méthylène]di(1-naphtol) [French] [ACD/IUPAC Name]
6948-88-5 [RN]
α-naphtholbenzein
??-Naphtholbenzein
[6948-88-5]
¦Á-Naphtholbenzein
More...

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

NSC68055 [DBID]
ZINC04262322 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 313.1±24.7 °C
Index of Refraction: 1.751
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6419.34
ACD/KOC (pH 5.5): 18491.15
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6301.63
ACD/KOC (pH 7.4): 18152.06
Polar Surface Area: 61 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 295.4±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-016  (Modified Grain method)
    Subcooled liquid VP: 1.41E-013 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):  0.03835
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.184E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -17.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.3383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7408
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 22.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  2.42E+010 
   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 = 204.7158 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  7.393E+006
      Log Koc:  6.869 

 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 = 3.744 (BCF = 5548)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.944E+015  hours   (3.31E+014 days)
    Half-Life from Model Lake : 8.667E+016  hours   (3.611E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       7.19e-006       1.25         1000       
   Water     4.13            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  42.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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