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ChemSpider 2D Image | 2-Aminobenzhydrazide | C7H9N3O

2-Aminobenzhydrazide

  • Molecular FormulaC7H9N3O
  • Average mass151.166 Da
  • Monoisotopic mass151.074554 Da
  • ChemSpider ID85476

More details:

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

1904-58-1 [RN]
217-604-7 [EINECS]
2-Aminobenzhydrazide
2-Aminobenzohydrazid [German] [ACD/IUPAC Name]
2-Aminobenzohydrazide [ACD/IUPAC Name]
2-Aminobenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-, hydrazide [ACD/Index Name]
(w-c)2-aminobenzhydrazide
[1904-58-1] [RN]
1-(2-Aminobenzoyl)hydrazine
More...

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

MFCD00017056 [DBID]
565490_ALDRICH [DBID]
AC-907/25014182 [DBID]
AIDS009034 [DBID]
AIDS-009034 [DBID]
NSC 642 [DBID]
NSC642 [DBID]
ZINC00155740 [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: 1.641
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.28
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.39
Polar Surface Area: 81 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 119.2±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) =  0.27
    Log Kow (Exper. database match) =  -0.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-006  (Modified Grain method)
    Subcooled liquid VP: 5E-005 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):  5232
       log Kow used: -0.18 (expkow database)
       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:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (exp database)
  Log Kaw used:  -12.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4418
   Biowin2 (Non-Linear Model)     :   0.2602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.00667 Pa (5E-005 mm Hg)
  Log Koa (Koawin est  ): 12.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00045 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6296 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.53
      Log Koc:  1.440 

 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: -0.18 (expkow database)

 Volatilization from Water:
    Henry LC:  3.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+011  hours   (9.172E+009 days)
    Half-Life from Model Lake : 2.402E+012  hours   (1.001E+011 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       4.65e-008       2.48         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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