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ChemSpider 2D Image | 3-[2-(2-Pyridinyl)hydrazino]-2H-indol-2-one | C13H10N4O

3-[2-(2-Pyridinyl)hydrazino]-2H-indol-2-one

  • Molecular FormulaC13H10N4O
  • Average mass238.245 Da
  • Monoisotopic mass238.085464 Da
  • ChemSpider ID4529174

More details:






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

(3Z)-3-(Pyridin-2-ylhydrazono)-1,3-dihydro-2H-indol-2-one
1H-indole-2,3-dione, 3-[2-(2-pyridinyl)hydrazone], (3Z)-
2H-Indol-2-one, 3-[2-(2-pyridinyl)hydrazinyl]- [ACD/Index Name]
3-[2-(2-Pyridinyl)hydrazino]-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(2-Pyridinyl)hydrazino]-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(2-Pyridinyl)hydrazino]-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-1H-INDOLE-2,3-DIONE 3-(2-PYRIDINYLHYDRAZONE)
1H-indole-2,3-dione 3-(2-pyridinylhydrazone)
1H-INDOLE-2,3-DIONE,3-[2-(2-PYRIDINYL)HYDRAZONE]
20144-03-0 [RN]
More...

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

CBDivE_010867 [DBID]
NCI60_000258 [DBID]
NSC111580 [DBID]
ZINC07993885 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 386.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.8±30.7 °C
Index of Refraction: 1.716
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 36.07
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.28
Polar Surface Area: 66 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 172.5±7.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-008  (Modified Grain method)
    Subcooled liquid VP: 3.2E-006 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):  462
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9138e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.249E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -12.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4796
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8013
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  34.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4447 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.657E+004
      Log Koc:  4.424 

 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 = 0.899 (BCF = 7.933)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.283E+010  hours   (1.785E+009 days)
    Half-Life from Model Lake : 4.672E+011  hours   (1.947E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       2.62e-007       1.47         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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