ChemSpider 2D Image | 1-Methyl-3-(2-methyl-2-propanyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide | C20H26N4O2

1-Methyl-3-(2-methyl-2-propanyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID563465

More details:

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

1H-Pyrazole-5-carboxamide, 3-(1,1-dimethylethyl)-1-methyl-N-[[4-(2-oxo-1-pyrrolidinyl)phenyl]methyl]- [ACD/Index Name]
1-Methyl-3-(2-methyl-2-propanyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-3-(2-methyl-2-propanyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Méthyl-3-(2-méthyl-2-propanyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-5-carboxamide, 3-(1,1-dimethylethyl)-1-methyl-N-[[4-(2-oxo-1-pyrrolidinyl)phenyl]methyl]- (9CI)
3-TERT-BUTYL-1-METHYL-N-{[4-(2-OXOPYRROLIDIN-1-YL)PHENYL]METHYL}-1H-PYRAZOLE-5-CARBOXAMIDE
5-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
5-TERT-BUTYL-2-METHYL-N-{[4-(2-OXOPYRROLIDIN-1-YL)PHENYL]METHYL}PYRAZOLE-3-CARBOXAMIDE
5-tert-butyl-N-[4-(2-ketopyrrolidino)benzyl]-2-methyl-pyrazole-3-carboxamide
606118-00-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 06897697 [DBID]
MLS000074502 [DBID]
SMR000007305 [DBID]
ZINC01361526 [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: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.97
ACD/KOC (pH 5.5): 348.23
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.97
ACD/KOC (pH 7.4): 348.25
Polar Surface Area: 67 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 296.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  7.424
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.8368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0953  (months      )
   Biowin4 (Primary Survey Model) :   3.5938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0247
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7967
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 14.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  45.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9584 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1371
      Log Koc:  3.137 

 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 = 1.910 (BCF = 81.24)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.413E+009  hours   (1.422E+008 days)
    Half-Life from Model Lake : 3.723E+010  hours   (1.551E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0024          3.95         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.622           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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