ChemSpider 2D Image | MFCD00021568 | C17H12N2O3

MFCD00021568

  • Molecular FormulaC17H12N2O3
  • Average mass292.289 Da
  • Monoisotopic mass292.084778 Da
  • ChemSpider ID12945775

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol
1-((E)-[(4-Nitrophenyl)imino]methyl)-2-naphthol
1-(4-NITROPHENYLIMINOMETHYL)-2-NAPHTHOL
1-{(E)-[(4-Nitrophenyl)imino]methyl}-2-naphthol [ACD/IUPAC Name]
1-{(E)-[(4-Nitrophenyl)imino]methyl}-2-naphthol [German] [ACD/IUPAC Name]
1-{(E)-[(4-Nitrophényl)imino]méthyl}-2-naphtol [French] [ACD/IUPAC Name]
1039-83-4 [RN]
2-Naphthalenol, 1-[(E)-[(4-nitrophenyl)imino]methyl]- [ACD/Index Name]
2-Naphthol, 1-(4-nitrophenylimino)methyl-
MFCD00021568
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 531.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 275.3±25.9 °C
Index of Refraction: 1.646
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 716.72
ACD/KOC (pH 5.5): 3846.31
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 580.42
ACD/KOC (pH 7.4): 3114.85
Polar Surface Area: 78 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 228.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-010  (Modified Grain method)
    Subcooled liquid VP: 4.26E-008 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):  11.17
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.347 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 :   3.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4192
   Biowin2 (Non-Linear Model)     :   0.0605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2084
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2185
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  29.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4610 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.502E+005
      Log Koc:  5.653 

 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 = 2.605 (BCF = 403)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+008  hours   (1.059E+007 days)
    Half-Life from Model Lake : 2.772E+009  hours   (1.155E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000766        2.01         1000       
   Water     10.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.88            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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