ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide | C23H22N4O2

N-(4-Ethoxyphenyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC23H22N4O2
  • Average mass386.446 Da
  • Monoisotopic mass386.174286 Da
  • ChemSpider ID2414336

More details:






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

N-(4-Ethoxyphenyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2,5-diméthyl-3-phénylpyrazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-carboxamide, N-(4-ethoxyphenyl)-2,5-dimethyl-3-phenyl- [ACD/Index Name]
(2,5-dimethyl-3-phenyl(8-hydropyrazolo[1,5-a]pyrimidin-6-yl))-N-(4-ethoxyphenyl)carboxamide
2,5-Dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (4-ethoxy-phenyl)-amide
876667-99-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 12534471 [DBID]
ZINC04502345 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.07
ACD/KOC (pH 5.5): 1398.01
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.04
ACD/KOC (pH 7.4): 1397.70
Polar Surface Area: 69 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 314.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-013  (Modified Grain method)
    Subcooled liquid VP: 7.11E-011 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):  0.2566
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.844E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1431
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1051  (months      )
   Biowin4 (Primary Survey Model) :   3.4406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0992
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0870
 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):  9.48E-009 Pa (7.11E-011 mm Hg)
  Log Koa (Koawin est  ): 20.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  2.91E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6397 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 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    :  3554
      Log Koc:  3.551 

 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 = 3.051 (BCF = 1125)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.523E+013  hours   (3.134E+012 days)
    Half-Life from Model Lake : 8.207E+014  hours   (3.419E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       1.38e-006       2.55         1000       
   Water     6.63            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.36e+003 hr




                    

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