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Search term: MF = 'C_{16}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | MFCD01913513 | C16H19N5O3

MFCD01913513

  • Molecular FormulaC16H19N5O3
  • Average mass329.354 Da
  • Monoisotopic mass329.148804 Da
  • ChemSpider ID4500178

  • 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-(3-nitrophenyl)ethylidene]hydrazide [ACD/Index Name]
3-tert-butyl-N'-[(E)-1-(3-nitrophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
5-(2-Methyl-2-propanyl)-N'-[(1E)-1-(3-nitrophenyl)ethyliden]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-N'-[(1E)-1-(3-nitrophenyl)ethylidene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-N'-[(1E)-1-(3-nitrophényl)éthylidène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01913513
3-TERT-BUTYL-N'-(1-(3-NITROPHENYL)ETHYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-tert-butyl-N'-[(1E)-1-(3-nitrophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
3-tert-butyl-N'-[1-(3-nitrophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
3-TERT-BUTYL-N`-[(1E)-1-(3-NITROPHENYL)ETHYLIDENE]-1H-PYRAZOLE-5-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033308.P001 [DBID]
ZINC00229478 [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: 1.617
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.38
ACD/KOC (pH 5.5): 846.64
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.38
ACD/KOC (pH 7.4): 846.63
Polar Surface Area: 116 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 256.5±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  2.181
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -12.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1018
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0896  (months      )
   Biowin4 (Primary Survey Model) :   3.1107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3449
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5077
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  7.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9749 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5910
      Log Koc:  3.772 

 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 = 2.174 (BCF = 149.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+011  hours   (9.994E+009 days)
    Half-Life from Model Lake : 2.617E+012  hours   (1.09E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       1.37e-005       6.42         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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