ChemSpider 2D Image | 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-(3-pentanyl)pyrazolo[1,5-a]pyrimidin-7-amine | C21H28N4O

3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-(3-pentanyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC21H28N4O
  • Average mass352.473 Da
  • Monoisotopic mass352.226318 Da
  • ChemSpider ID8060552

More details:

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

3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-(3-pentanyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-(3-pentanyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(4-Méthoxy-2-méthylphényl)-2,5-diméthyl-N-(3-pentanyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-(1-ethylpropyl)-3-(4-methoxy-2-methylphenyl)-2,5-dimethyl- [ACD/Index Name]
(1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-amine
202579-74-6 [RN]
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CHEMBL45187
DMP 904
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 872.86
ACD/KOC (pH 5.5): 3872.96
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1393.51
ACD/KOC (pH 7.4): 6183.14
Polar Surface Area: 51 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 311.2±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  0.07467
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.460E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6419
   Biowin2 (Non-Linear Model)     :   0.5190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0026  (months      )
   Biowin4 (Primary Survey Model) :   3.1023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0923
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1133
 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):  1.08E-005 Pa (8.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.2707 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.389 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.634E+004
      Log Koc:  4.560 

 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 = 3.722 (BCF = 5267)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.142E+009  hours   (3.393E+008 days)
    Half-Life from Model Lake : 8.883E+010  hours   (3.701E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       6.08e-006       0.946        1000       
   Water     3.15            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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