ChemSpider 2D Image | 3-aminoindol-2-carbohydrazide | C9H10N4O

3-aminoindol-2-carbohydrazide

  • Molecular FormulaC9H10N4O
  • Average mass190.202 Da
  • Monoisotopic mass190.085464 Da
  • ChemSpider ID140137

More details:






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

110963-29-6 [RN]
1H-Indole-2-carboxylic acid, 3-amino-, hydrazide [ACD/Index Name]
3-Amino-1H-indol-2-carbohydrazid [German] [ACD/IUPAC Name]
3-Amino-1H-indole-2-carbohydrazide [ACD/IUPAC Name]
3-Amino-1H-indole-2-carbohydrazide [French] [ACD/IUPAC Name]
3-aminoindol-2-carbohydrazide
123-12-6 [RN]
2-bromo-4-tert-butylaniline
3-(4-Methoxyphenyl)-1,4,7-triazaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
6F-945
More...

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

N733MJS98E [DBID]
CCRIS 4537 [DBID]
UNII:N733MJS98E [DBID]
UNII-N733MJS98E [DBID]
ZINC00169609 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.781
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.76
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.01
Polar Surface Area: 97 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 84.3±3.0 dyne/cm
Molar Volume: 131.7±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):  450.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  6176
       log Kow used: -0.48 (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:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.671E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -16.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4232
   Biowin2 (Non-Linear Model)     :   0.1681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3515
   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):  6.39E-005 Pa (4.79E-007 mm Hg)
  Log Koa (Koawin est  ): 16.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  3.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5000 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1012
      Log Koc:  3.005 

 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:  5.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+015  hours   (6.265E+013 days)
    Half-Life from Model Lake :  1.64E+016  hours   (6.835E+014 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       2.51e-011       1.25         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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