ChemSpider 2D Image | N'-[(1E)-3,4-Dihydro-1(2H)-naphthalenylidene]-3-methyl-1H-pyrazole-5-carbohydrazide | C15H16N4O

N'-[(1E)-3,4-Dihydro-1(2H)-naphthalenylidene]-3-methyl-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC15H16N4O
  • Average mass268.314 Da
  • Monoisotopic mass268.132416 Da
  • ChemSpider ID7834766

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-methyl-, 2-[(1E)-3,4-dihydro-1(2H)-naphthalenylidene]hydrazide [ACD/Index Name]
3-methyl-N'-[(1E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]-1H-pyrazole-5-carbohydrazide
N'-[(1E)-3,4-Dihydro-1(2H)-naphtalénylidène]-3-méthyl-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-3,4-Dihydro-1(2H)-naphthalenylidene]-3-methyl-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(1E)-3,4-Dihydro-1(2H)-naphthalinyliden]-3-methyl-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-3,4-dihydro-2H-naphthalen-1-ylidene]-5-methyl-2H-pyrazole-3-carbohydrazide
(3-methylpyrazol-5-yl)-N-(2,3,4-trihydronaphthylideneazamethyl)carboxamide
1310353-97-9 [RN]
1H-pyrazole-5-carboxylic acid, 3-methyl-, (3,4-dihydro-1(2H)-naphthalenylidene)hydrazide
1H-pyrazole-5-carboxylic acid, 3-methyl-, [(1E)-3,4-dihydro-1(2H)-naphthalenylidene]hydrazide
More...

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

AN-329/41290643 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 76.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.58
    ACD/KOC (pH 5.5): 527.28
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.58
    ACD/KOC (pH 7.4): 527.28
    Polar Surface Area: 70 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 203.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-010  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  19.99
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7291
   Biowin2 (Non-Linear Model)     :   0.5873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0198
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3747
 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):  4.73E-006 Pa (3.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  58.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0368 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4324
      Log Koc:  3.636 

 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 = 1.978 (BCF = 95.12)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+009  hours   (1.289E+008 days)
    Half-Life from Model Lake : 3.375E+010  hours   (1.406E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       8.21e-005       4.66         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement