ChemSpider 2D Image | 2,3-Diaminobenzamide | C7H9N3O

2,3-Diaminobenzamide

  • Molecular FormulaC7H9N3O
  • Average mass151.166 Da
  • Monoisotopic mass151.074554 Da
  • ChemSpider ID8662433

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

2,3-Diaminobenzamid [German] [ACD/IUPAC Name]
2,3-Diaminobenzamide [ACD/IUPAC Name]
2,3-Diaminobenzamide [French] [ACD/IUPAC Name]
711007-44-2 [RN]
Benzamide, 2,3-diamino- [ACD/Index Name]
ZVR BZ CZ [WLN]
"2,3-DIAMINOBENZAMIDE"
"2,3-DIAMINOBENZAMIDE"|"2,3-DIAMINOBENZAMIDE"
[711007-44-2] [RN]
2,3-Diaminobenzamide (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 315.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.3±23.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 6
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.21
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.31
    Polar Surface Area: 95 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 76.6±3.0 dyne/cm
    Molar Volume: 112.7±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-007  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  9373
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3225e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -13.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4182
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0983
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5737
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 13.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  7.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7681 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.55
      Log Koc:  1.372 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.599E+012  hours   (1.083E+011 days)
    Half-Life from Model Lake : 2.835E+013  hours   (1.181E+012 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       4.06e-009       1.58         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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