ChemSpider 2D Image | 2,2-Dimethyl-N-(4-{[2-(4-nitrobenzoyl)hydrazino]carbonyl}phenyl)propanamide | C19H20N4O5

2,2-Dimethyl-N-(4-{[2-(4-nitrobenzoyl)hydrazino]carbonyl}phenyl)propanamide

  • Molecular FormulaC19H20N4O5
  • Average mass384.386 Da
  • Monoisotopic mass384.143372 Da
  • ChemSpider ID2359192

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

2,2-Dimethyl-N-(4-{[2-(4-nitrobenzoyl)hydrazino]carbonyl}phenyl)propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-(4-{[2-(4-nitrobenzoyl)hydrazino]carbonyl}phenyl)propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-(4-{[2-(4-nitrobenzoyl)hydrazino]carbonyl}phényl)propanamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,2-dimethyl-1-oxopropyl)amino]-, 2-(4-nitrobenzoyl)hydrazide [ACD/Index Name]
2,2-dimethyl-N-[4-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]propanamide
2,2-Dimethyl-N-{4-[N'-(4-nitro-benzoyl)-hydrazinocarbonyl]-phenyl}-propionamide
331669-65-9 [RN]
AC1MJ0J4
AGN-PC-0KPALW
AKOS000610820
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10213038 [DBID]
BAS 00394857 [DBID]
ZINC03059010 [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: 715.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 386.3±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.70
    ACD/KOC (pH 5.5): 283.10
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.56
    ACD/KOC (pH 7.4): 280.95
    Polar Surface Area: 133 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 292.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-016  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  11.32
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  931.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -17.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2857
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9138  (months      )
   Biowin4 (Primary Survey Model) :   3.2368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7308
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2822
 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):  5.72E-011 Pa (4.29E-013 mm Hg)
  Log Koa (Koawin est  ): 19.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+004 
       Octanol/air (Koa) model:  1.91E+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 =  24.0653 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  902.3
      Log Koc:  2.955 

 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 = 1.228 (BCF = 16.91)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+016  hours   (4.807E+014 days)
    Half-Life from Model Lake : 1.259E+017  hours   (5.244E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       2.67e-006       10.7         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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