ChemSpider 2D Image | N-[4-(hydrazinecarbonyl)phenyl]-2-methylbenzamide | C15H15N3O2

N-[4-(hydrazinecarbonyl)phenyl]-2-methylbenzamide

  • Molecular FormulaC15H15N3O2
  • Average mass269.298 Da
  • Monoisotopic mass269.116425 Da
  • ChemSpider ID839403

More details:

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

315671-80-8 [RN]
Benzoic acid, 4-[(2-methylbenzoyl)amino]-, hydrazide [ACD/Index Name]
N-[4-(hydrazinecarbonyl)phenyl]-2-methylbenzamide
N-[4-(Hydrazinocarbonyl)phenyl]-2-methylbenzamid [German] [ACD/IUPAC Name]
N-[4-(Hydrazinocarbonyl)phenyl]-2-methylbenzamide [ACD/IUPAC Name]
N-[4-(Hydrazinocarbonyl)phényl]-2-méthylbenzamide [French] [ACD/IUPAC Name]
N-(4-(hydrazinecarbonyl)phenyl)-2-methylbenzamide
N-(4-Hydrazinocarbonylphenyl)-2-methylbenzamide
N-(4-Hydrazinocarbonyl-phenyl)-2-methyl-benzamide
N-[4-(hydrazinylcarbonyl)phenyl]-2-methylbenzamide

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

MFCD02188619 [DBID]
ZINC00588060 [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: 1.659
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.35
    ACD/KOC (pH 5.5): 99.57
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.36
    ACD/KOC (pH 7.4): 99.90
    Polar Surface Area: 84 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 212.1±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-011  (Modified Grain method)
    Subcooled liquid VP: 5.12E-009 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):  748.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -12.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2282
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8670
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  69.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5950 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  361.4
      Log Koc:  2.558 

 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 = 0.554 (BCF = 3.584)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+011  hours   (1.091E+010 days)
    Half-Life from Model Lake : 2.856E+012  hours   (1.19E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.05e-005       11.9         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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