ChemSpider 2D Image | 1-Naphthyl(phenyl)methanol | C17H14O


  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID196659

More details:

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

1-Naphthalenemethanol, α-phenyl-
1-Naphthalenemethanol, α-phenyl- [ACD/Index Name]
1-Naphthyl(phenyl)methanol [ACD/IUPAC Name]
1-Naphthyl(phenyl)methanol [German] [ACD/IUPAC Name]
1-Naphtyl(phényl)méthanol [French] [ACD/IUPAC Name]
1-Naphthalenemethanol, α-phenyl-
642-28-4 [RN]
7305-71-7 [RN]

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

NSC16322 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 181.0±15.9 °C
Index of Refraction: 1.668
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.86
ACD/KOC (pH 5.5): 2607.64
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 415.86
ACD/KOC (pH 7.4): 2607.64
Polar Surface Area: 20 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 201.2±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-008  (Modified Grain method)
    Subcooled liquid VP: 4.8E-007 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):  44.83
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9228
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8634  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.1780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0750
 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):  6.4E-005 Pa (4.8E-007 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8012 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6535
      Log Koc:  3.815 

 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 = 1.642 (BCF = 43.86)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.241E+005  hours   (2.184E+004 days)
    Half-Life from Model Lake : 5.717E+006  hours   (2.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0679          4.09         1000       
   Water     17.2            360          1000       
   Soil      81              720          1000       
   Sediment  1.73            3.24e+003    0          
     Persistence Time: 710 hr


Click to predict properties on the Chemicalize site

Feedback Form