ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine | C22H22N4O

N-(3,4-Dimethylphenyl)-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID4155284

More details:

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

N-(3,4-Dimethylphenyl)-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-3-(2-méthoxyphényl)-5-méthylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-5-methyl- [ACD/Index Name]
(3,4-dimethylphenyl)[3-(2-methoxyphenyl)-5-methyl(8-hydropyrazolo[1,5-a]pyrimidin-7-yl)]amine
(3,4-Dimethyl-phenyl)-[3-(2-methoxy-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-amine
890621-77-9 [RN]

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

ZINC07572485 [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: 1.634
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 763.83
ACD/KOC (pH 5.5): 3937.31
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 827.76
ACD/KOC (pH 7.4): 4266.81
Polar Surface Area: 51 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 300.5±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  0.1065
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6391
   Biowin2 (Non-Linear Model)     :   0.4978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9894  (months      )
   Biowin4 (Primary Survey Model) :   3.0937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3175
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.2376 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.193 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.656E+004
      Log Koc:  4.219 

 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 = 3.550 (BCF = 3548)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+011  hours   (4.237E+009 days)
    Half-Life from Model Lake : 1.109E+012  hours   (4.623E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       3.76e-006       0.64         1000       
   Water     3.97            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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