ChemSpider 2D Image | N-(2-Methoxyethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C22H20N4O2

N-(2-Methoxyethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC22H20N4O2
  • Average mass372.420 Da
  • Monoisotopic mass372.158630 Da
  • ChemSpider ID1478517

More details:

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

N-(2-Methoxyethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-5,7-diphénylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-(2-methoxyethyl)-5,7-diphenyl- [ACD/Index Name]
(5,7-diphenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(2-methoxyethyl)carboxamide
326923-18-6 [RN]
5,7-Diphenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (2-methoxy-ethyl)-amide
5682-63-3 [RN]
AC1LYIB4
AC1Q4G3G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11571616 [DBID]
BIM-0000509.P001 [DBID]
CBMicro_000589 [DBID]
EU-0002527 [DBID]
ZINC02307518 [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: 1.645
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.93
    ACD/KOC (pH 5.5): 1488.06
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 189.02
    ACD/KOC (pH 7.4): 1480.93
    Polar Surface Area: 69 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 300.4±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  2.372
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.326E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -16.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.6411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0699
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7254
 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):  8.16E-009 Pa (6.12E-011 mm Hg)
  Log Koa (Koawin est  ): 20.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  5.47E+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 =  61.2101 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.097 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    :  2633
      Log Koc:  3.420 

 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 = 2.258 (BCF = 181.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+015  hours   (6.195E+013 days)
    Half-Life from Model Lake : 1.622E+016  hours   (6.758E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.44e-007       4.19         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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