ChemSpider 2D Image | N'-Cyclopentylidene-1H-pyrazole-5-carbohydrazide | C9H12N4O

N'-Cyclopentylidene-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC9H12N4O
  • Average mass192.218 Da
  • Monoisotopic mass192.101105 Da
  • ChemSpider ID667191

More details:

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

1H-Pyrazole-5-carboxylic acid, 2-cyclopentylidenehydrazide [ACD/Index Name]
N'-Cyclopentyliden-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-Cyclopentylidene-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-Cyclopentylidène-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
2H-Pyrazole-3-carboxylic acid cyclopentylidene-hydrazide
N`-CYCLOPENTYLIDENE-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N`-CYCLOPENTYLIDENE-2H-PYRAZOLE-3-CARBOHYDRAZIDE

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

BAS 00396206 [DBID]
MLS000561763 [DBID]
SMR000174829 [DBID]
ZINC00236690 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 52.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.84
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.86
Polar Surface Area: 70 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 136.6±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  1838
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7744  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1652
 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):  0.000549 Pa (4.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  0.0493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9347 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.7
      Log Koc:  2.106 

 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 = 0.577 (BCF = 3.773)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+008  hours   (6.083E+006 days)
    Half-Life from Model Lake : 1.593E+009  hours   (6.636E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000142        6.12         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr

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