ChemSpider 2D Image | N,N-Dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide | C20H20N4O2

N,N-Dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID610590

More details:

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

1H-Pyrazole-4-carboxamide, N,N-dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl- [ACD/Index Name]
N,N-Dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N,N-Diméthyl-5-[(3-méthylbenzoyl)amino]-1-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
5-(3-Methyl-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid dimethylamide
N,N-dimethyl{5-[(3-methylphenyl)carbonylamino]-1-phenylpyrazol-4-yl}carboxamid e
N,N-dimethyl{5-[(3-methylphenyl)carbonylamino]-1-phenylpyrazol-4-yl}carboxamide
N,N-DIMETHYL-5-[(3-METHYLBENZOYL)AMINO]-1-PHENYLPYRAZOLE-4-CARBOXAMIDE
N,N-dimethyl-5-{[(3-methylphenyl)carbonyl]amino}-1-phenyl-1H-pyrazole-4-carboxamide

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

A2086/0087718 [DBID]
BIM-0042508.P001 [DBID]
CBMicro_042388 [DBID]
ZINC00080778 [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: 494.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±27.3 °C
Index of Refraction: 1.618
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.32
ACD/KOC (pH 5.5): 1066.92
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.32
ACD/KOC (pH 7.4): 1066.92
Polar Surface Area: 67 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 291.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  179.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.363E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1847
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0533
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5667
 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):  6.69E-008 Pa (5.02E-010 mm Hg)
  Log Koa (Koawin est  ): 17.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.8 
       Octanol/air (Koa) model:  3.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7553 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.314 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    :  729.6
      Log Koc:  2.863 

 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 = 0.695 (BCF = 4.959)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+014  hours   (4.337E+012 days)
    Half-Life from Model Lake : 1.135E+015  hours   (4.731E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       3.14e-007       8.63         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement