ChemSpider 2D Image | N-[4-(N'-acetylhydrazinecarbonyl)phenyl]-2-methylbenzamide | C17H17N3O3

N-[4-(N'-acetylhydrazinecarbonyl)phenyl]-2-methylbenzamide

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID637532

More details:

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

Benzoic acid, 4-[(2-methylbenzoyl)amino]-, 2-acetylhydrazide [ACD/Index Name]
N-[4-(N'-acetylhydrazinecarbonyl)phenyl]-2-methylbenzamide
N-{4-[(2-Acetylhydrazino)carbonyl]phenyl}-2-methylbenzamid [German] [ACD/IUPAC Name]
N-{4-[(2-Acetylhydrazino)carbonyl]phenyl}-2-methylbenzamide [ACD/IUPAC Name]
N-{4-[(2-Acétylhydrazino)carbonyl]phényl}-2-méthylbenzamide [French] [ACD/IUPAC Name]
356076-30-7 [RN]
AC1LE3ZL
AGN-PC-0JVKMQ
AKOS000490357
ARONIS000391
More...

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

AN-329/40614845 [DBID]
ZINC00142113 [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: 512.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 186.8±30.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.12
    ACD/KOC (pH 5.5): 155.82
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.11
    ACD/KOC (pH 7.4): 155.73
    Polar Surface Area: 87 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 247.4±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-011 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):  479.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9281.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.828E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -15.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8641
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3528
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9466
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 16.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  1.87E+004 
   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 =  27.1970 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.719 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    :  293.6
      Log Koc:  2.468 

 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 = 0.510 (BCF = 3.236)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.681E+013  hours   (3.617E+012 days)
    Half-Life from Model Lake :  9.47E+014  hours   (3.946E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       8.5e-006        9.44         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement