ChemSpider 2D Image | 3-Hydroxy-3'-nitro-2-naphthanilide | C17H12N2O4


  • Molecular FormulaC17H12N2O4
  • Average mass308.288 Da
  • Monoisotopic mass308.079712 Da
  • ChemSpider ID60609

More details:

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

135-65-9 [RN]
205-209-2 [EINECS]
2-Naphthalenecarboxamide, 3-hydroxy-N-(3-nitrophenyl)- [ACD/Index Name]
3-Hydroxy-N-(3-nitrophényl)-2-naphtamide [French] [ACD/IUPAC Name]
3-Hydroxy-N-(3-nitrophenyl)-2-naphthamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(3-nitrophenyl)-2-naphthamide [ACD/IUPAC Name]
3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide [ACD/IUPAC Name]

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

8K775B2J7E [DBID]
AIDS096798 [DBID]
AIDS-096798 [DBID]
C.I. 37515 [DBID]
NSC 37168 [DBID]
NSC37168 [DBID]
PNU-26370 [DBID]
ZINC00247785 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 448.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 224.7±24.6 °C
    Index of Refraction: 1.755
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1977.72
    ACD/KOC (pH 5.5): 7958.46
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1792.05
    ACD/KOC (pH 7.4): 7211.31
    Polar Surface Area: 95 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 212.7±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) =  5.01
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  539.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
        Subcooled liquid VP: 2.82E-010 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):  0.8981
           log Kow used: 5.01 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.2 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.16E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.679E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.01  (KowWin est)
      Log Kaw used:  -11.599  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.609
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6217
       Biowin2 (Non-Linear Model)     :   0.4310
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3505  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1196
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8194
     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):  3.76E-008 Pa (2.82E-010 mm Hg)
      Log Koa (Koawin est  ): 16.609
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  79.8 
           Octanol/air (Koa) model:  9.98E+003 
       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 =  47.1536 E-12 cm3/molecule-sec
          Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.722 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    :  7687
          Log Koc:  3.886 
     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 = 3.157 (BCF = 1434)
           log Kow used: 5.01 (estimated)
     Volatilization from Water:
        Henry LC:  6.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.669E+010  hours   (6.954E+008 days)
        Half-Life from Model Lake : 1.821E+011  hours   (7.586E+009 days)
     Removal In Wastewater Treatment:
        Total removal:              78.02  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.34  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       0.00178         5.44         1000       
       Water     8.13            900          1000       
       Soil      72.9            1.8e+003     1000       
       Sediment  19              8.1e+003     0          
         Persistence Time: 2.24e+003 hr

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