ChemSpider 2D Image | N-[4-(Hydrazinocarbonyl)phenyl]acetamide | C9H11N3O2

N-[4-(Hydrazinocarbonyl)phenyl]acetamide

  • Molecular FormulaC9H11N3O2
  • Average mass193.202 Da
  • Monoisotopic mass193.085129 Da
  • ChemSpider ID310686

More details:

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

Benzoic acid, 4-(acetylamino)-, hydrazide [ACD/Index Name]
N-[4-(Hydrazinocarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(Hydrazinocarbonyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(Hydrazinocarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
[41764-73-2] [RN]
4-(ACETYLAMINO)BENZOIC ACID HYDRAZIDE
41764-73-2 [RN]
4-Acetamidobenzoic acid, hydrazide
4AcNPhCON2
Acetamide, N-(4-hydrazinocarbonylphenyl)-
More...

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

AIDS009032 [DBID]
AIDS-009032 [DBID]
MFCD01001349 [DBID]
NSC409917 [DBID]
TimTec1_002382 [DBID]
ZINC00136259 [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: 1.625
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.51
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.58
Polar Surface Area: 84 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 150.0±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.71E-007 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):  6430
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.417E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8657
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0757
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  8.95E-005 Pa (6.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9208 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.95
      Log Koc:  1.361 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.844E+010  hours   (2.018E+009 days)
    Half-Life from Model Lake : 5.285E+011  hours   (2.202E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.24e-007       15.2         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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