ChemSpider 2D Image | MFCD00611202 | C17H21N5O

MFCD00611202

  • Molecular FormulaC17H21N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265315

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD00611202
N'-{(E)-[4-(Dimethylamino)phenyl]methylen}-4,5,6,7-tetrahydro-1H-indazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diméthylamino)phényl]méthylène}-4,5,6,7-tétrahydro-1H-indazole-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
(E)-N'-(4-(dimethylamino)benzylidene)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
1477483-13-8 [RN]
4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid (4-dimethylamino-benzylidene)-hydrazide
N'-((E)-[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00338658 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-009 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):  29.51
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  747.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.888E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5034
   Biowin2 (Non-Linear Model)     :   0.0771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1065  (months      )
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3471
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2302
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0933 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2294
      Log Koc:  3.361 

 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 = 1.601 (BCF = 39.94)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+011  hours   (8.732E+009 days)
    Half-Life from Model Lake : 2.286E+012  hours   (9.526E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       8.03e-006       1.19         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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