ChemSpider 2D Image | 4-(Methoxymethyl)-6-methyl-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]nicotinonitrile | C17H15N5O2

4-(Methoxymethyl)-6-methyl-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]nicotinonitrile

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID4714510

More details:

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

3-Pyridinecarbonitrile, 2-[(2Z)-2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazinyl]-4-(methoxymethyl)-6-methyl-
3-Pyridinecarbonitrile, 4-(methoxymethyl)-6-methyl-2-[2-(2-oxo-2H-indol-3-yl)hydrazinyl]- [ACD/Index Name]
4-(Methoxymethyl)-6-methyl-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]nicotinonitrile
4-(Methoxymethyl)-6-methyl-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]nicotinonitril [German] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]nicotinonitrile [ACD/IUPAC Name]
4-(Méthoxyméthyl)-6-méthyl-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]nicotinonitrile [French] [ACD/IUPAC Name]
381200-75-5 [RN]
4-(methoxymethyl)-6-methyl-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]pyridine-3-carbonitrile
4-(methoxymethyl)-6-methyl-2-[2-(2-oxoindol-3-yl)hydrazinyl]pyridine-3-carbonitrile
4-(METHOXYMETHYL)-6-METHYL-2-{2-[(3Z)-2-OXO-1H-INDOL-3-YLIDENE]HYDRAZIN-1-YL}PYRIDINE-3-CARBONITRILE

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

ZINC04811835 [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: 472.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 89.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.57
    ACD/KOC (pH 5.5): 86.48
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.57
    ACD/KOC (pH 7.4): 86.54
    Polar Surface Area: 99 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 238.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  36.34
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.727e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -15.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4543
   Biowin2 (Non-Linear Model)     :   0.1977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.2219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5580
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3717
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 18.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  6.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2847 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8354
      Log Koc:  3.922 

 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 = 1.228 (BCF = 16.9)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.607E+014  hours   (1.503E+013 days)
    Half-Life from Model Lake : 3.935E+015  hours   (1.639E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.46e-009       1.41         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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