ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide | C20H19N3O4

N-(4-Ethoxyphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide

  • Molecular FormulaC20H19N3O4
  • Average mass365.383 Da
  • Monoisotopic mass365.137543 Da
  • ChemSpider ID1001198

More details:

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

2-naphthalenecarboxylic acid, 3-hydroxy-, 2-[[(4-ethoxyphenyl)amino]carbonyl]hydrazide [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-(3-hydroxy-2-naphtoyl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
1-(4-ethoxyphenyl)-3-[(3-hydroxynaphthalene-2-carbonyl)amino]urea
302951-83-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD02331943
N-(4-ethoxyphenyl)-2-[(3-hydroxynaphthalen-2-yl)carbonyl]hydrazinecarboxamide
N-{[(4-ethoxyphenyl)amino]carbonylamino}(3-hydroxy(2-naphthyl))carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00945094 [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: 1.686
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.69
ACD/KOC (pH 5.5): 1558.67
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.92
ACD/KOC (pH 7.4): 1475.81
Polar Surface Area: 100 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 272.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-015  (Modified Grain method)
    Subcooled liquid VP: 9.69E-013 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):  4.632
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -16.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8213
   Biowin2 (Non-Linear Model)     :   0.7265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3564
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0869
 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):  1.29E-010 Pa (9.69E-013 mm Hg)
  Log Koa (Koawin est  ): 20.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+004 
       Octanol/air (Koa) model:  1.88E+008 
   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 =  95.6415 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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    :  1.064E+004
      Log Koc:  4.027 

 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 = 2.558 (BCF = 361)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+015  hours   (8.604E+013 days)
    Half-Life from Model Lake : 2.253E+016  hours   (9.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       6.73e-006       2.68         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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