ChemSpider 2D Image | 1-((Phenylimino)methyl)naphthalen-2-ol | C17H13NO

1-((Phenylimino)methyl)naphthalen-2-ol

  • Molecular FormulaC17H13NO
  • Average mass247.291 Da
  • Monoisotopic mass247.099716 Da
  • ChemSpider ID10853256

  • Double-bond stereo - Double-bond stereo

More details:

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

1-((Phenylimino)methyl)naphthalen-2-ol
1-[(E)-(Phenylimino)methyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(Phenylimino)methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(Phénylimino)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
2-Naphthalenol, 1-[(E)-(phenylimino)methyl]- [ACD/Index Name]
731-90-8 [RN]
1-((1E)-2-phenyl-2-azavinyl)naphthalen-2-ol
1-((phenylimino)methyl)-2-naphthol (en)
1-(anilinomethylidene)-2-naphthalenone
1-(PHENYLIMINOMETHYL)NAPHTHALEN-2-OL
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 440.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 287.8±13.3 °C
Index of Refraction: 1.609
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 662.73
ACD/KOC (pH 5.5): 3628.59
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 540.44
ACD/KOC (pH 7.4): 2959.03
Polar Surface Area: 33 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 222.7±7.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  43.72
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8737
   Biowin2 (Non-Linear Model)     :   0.9007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1183
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4130 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.903E+005
      Log Koc:  5.591 

 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 = 2.301 (BCF = 199.9)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.207E+005  hours   (3.836E+004 days)
    Half-Life from Model Lake : 1.004E+007  hours   (4.185E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0109          1.98         1000       
   Water     11.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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