ChemSpider 2D Image | N'-[2-(3,4-Dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diethyl-1,2-ethanediamine | C21H29N5O2

N'-[2-(3,4-Dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diethyl-1,2-ethanediamine

  • Molecular FormulaC21H29N5O2
  • Average mass383.487 Da
  • Monoisotopic mass383.232117 Da
  • ChemSpider ID20320526

More details:

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

1,2-Ethanediamine, N2-[2-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N1,N1-diethyl- [ACD/Index Name]
N'-[2-(3,4-Dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-[2-(3,4-Dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[2-(3,4-Diméthoxyphényl)-5-méthylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N'-[2-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diethylethane-1,2-diamine
1015580-11-6 [RN]
N-[2-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-diethylethane-1,2-diamine
N'-[2-(3,4-Dimethoxy-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diethyl-ethane-1,2-diamine

    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: 1.587
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.90
    Polar Surface Area: 64 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 329.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  108.1
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  509.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -15.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4445
   Biowin2 (Non-Linear Model)     :   0.1834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7709  (months      )
   Biowin4 (Primary Survey Model) :   2.9838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2238
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 18.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  2.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.1849 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.705 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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 = 1.610 (BCF = 40.76)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.661E+014  hours   (1.942E+013 days)
    Half-Life from Model Lake : 5.085E+015  hours   (2.119E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.16e-009       0.757        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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