ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide | C20H19N3O3

N-(2,3-Dimethylphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID2229515

More details:

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

2-Naphthalenecarboxylic acid, 3-hydroxy-, 2-[[(2,3-dimethylphenyl)amino]carbonyl]hydrazide [ACD/Index Name]
N-(2,3-Dimethylphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-(3-hydroxy-2-naphtoyl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
1-(2,3-dimethylphenyl)-3-[(3-hydroxynaphthalene-2-carbonyl)amino]urea
824423-46-3 [RN]
MFCD06155436
N-(2,3-dimethylphenyl)-2-[(3-hydroxynaphthalen-2-yl)carbonyl]hydrazinecarboxamide
N-{[N-(2,3-dimethylphenyl)carbamoyl]amino}(3-hydroxy(2-naphthyl))carboxamide
UZI/1637862

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

ZINC05041695 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 372.30
    ACD/KOC (pH 5.5): 2408.73
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 357.95
    ACD/KOC (pH 7.4): 2315.86
    Polar Surface Area: 90 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 264.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-012 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):  2.073
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -15.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.5275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4792
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6856
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 20.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  4.02E+007 
   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 = 189.3555 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 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    :  2.215E+004
      Log Koc:  4.345 

 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 = 2.960 (BCF = 911.9)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+014  hours   (5.422E+012 days)
    Half-Life from Model Lake :  1.42E+015  hours   (5.915E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       4.21e-005       1.36         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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