ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C24H26N4O2

N-[2-(3,4-Dimethoxyphenyl)ethyl]-5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC24H26N4O2
  • Average mass402.489 Da
  • Monoisotopic mass402.205566 Da
  • ChemSpider ID4092138

More details:

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

N-[2-(3,4-Dimethoxyphenyl)ethyl]-5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-5,6-diméthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethyl-3-phenyl- [ACD/Index Name]
[2-(3,4-Dimethoxy-phenyl)-ethyl]-(5,6-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine
902043-92-9 [RN]
N-(3,4-dimethoxyphenethyl)-5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

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

ZINC05322173 [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: 1.614
    Molar Refractivity: 118.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 954.02
    ACD/KOC (pH 5.5): 4515.89
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1116.02
    ACD/KOC (pH 7.4): 5282.68
    Polar Surface Area: 61 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 339.1±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  0.1391
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -13.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8560  (months      )
   Biowin4 (Primary Survey Model) :   3.1122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1011
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7249
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 19.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  2.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.3725 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.240 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+005
      Log Koc:  5.055 

 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 = 3.202 (BCF = 1591)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.698E+012  hours   (1.958E+011 days)
    Half-Life from Model Lake : 5.126E+013  hours   (2.136E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       8.93e-007       0.975        1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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