ChemSpider 2D Image | MFCD01913519 | C16H19ClN4O

MFCD01913519

  • Molecular FormulaC16H19ClN4O
  • Average mass318.801 Da
  • Monoisotopic mass318.124725 Da
  • ChemSpider ID4499818

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, 2-[(1E)-1-(4-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
3-tert-butyl-N'-[(E)-1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
MFCD01913519
N'-[(1E)-1-(4-Chlorophenyl)ethylidene]-5-(2-methyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(4-Chlorophényl)éthylidène]-5-(2-méthyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(4-Chlorphenyl)ethyliden]-5-(2-methyl-2-propanyl)-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
388119-29-7 [RN]
3-tert-butyl-N'-[(1E)-1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
3-tert-butyl-N'-[1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
3-TERT-BUTYL-N`-[(1E)-1-(4-CHLOROPHENYL)ETHYLIDENE]-1H-PYRAZOLE-5-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033138.P001 [DBID]
ZINC00229486 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.17
ACD/KOC (pH 5.5): 2702.55
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.17
ACD/KOC (pH 7.4): 2702.52
Polar Surface Area: 70 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 260.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  1.217
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.929E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2294
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6959
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2451 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8300
      Log Koc:  3.919 

 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 = 2.810 (BCF = 646.3)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+009  hours   (5.235E+007 days)
    Half-Life from Model Lake : 1.371E+010  hours   (5.711E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00025         6.22         1000       
   Water     7.55            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.56            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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