ChemSpider 2D Image | N'-(Cyclopentylcarbonyl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide | C19H24N4O2

N'-(Cyclopentylcarbonyl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID478932

More details:

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

Benzoic acid, 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-, 2-(cyclopentylcarbonyl)hydrazide [ACD/Index Name]
N'-(Cyclopentylcarbonyl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazid [German] [ACD/IUPAC Name]
N'-(Cyclopentylcarbonyl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide [ACD/IUPAC Name]
N'-(Cyclopentylcarbonyl)-3-[(3,5-diméthyl-1H-pyrazol-1-yl)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
404853-56-1 [RN]
Benzhydrazide, N2-cyclopentanoyl-3-(3,5-dimethyl-1-pyrazolylmethyl)-
N'-(cyclopentanecarbonyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzohydrazide

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

ZINC00552364 [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: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.6±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.54
ACD/KOC (pH 5.5): 353.65
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.59
ACD/KOC (pH 7.4): 354.41
Polar Surface Area: 76 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 270.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  7.101
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.772E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.3382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5139
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8325
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1584 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+004
      Log Koc:  4.041 

 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 = 2.003 (BCF = 100.8)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+010  hours   (4.814E+008 days)
    Half-Life from Model Lake :  1.26E+011  hours   (5.252E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00377         1.16         1000       
   Water     12.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.895           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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