ChemSpider 2D Image | N'-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-1,2-ethanediamine | C18H23N5O

N'-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-1,2-ethanediamine

  • Molecular FormulaC18H23N5O
  • Average mass325.408 Da
  • Monoisotopic mass325.190247 Da
  • ChemSpider ID4154732

More details:

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

1,2-Ethanediamine, N2-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N1,N1-dimethyl- [ACD/Index Name]
N'-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[3-(2-Méthoxyphényl)-5-méthylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
879581-11-0 [RN]
MFCD03460196
N'-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethane-1,2-diamine
N-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine
N'-[3-(2-Methoxy-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-ethane-1,2-diamine
N1-(3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N2,N2-dimethylethane-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: 1.610
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.22
    Polar Surface Area: 55 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 275.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.1E-007 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):  710.7
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3402
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9573  (months      )
   Biowin4 (Primary Survey Model) :   2.9905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1124
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4697
 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):  2.8E-005 Pa (2.1E-007 mm Hg)
  Log Koa (Koawin est  ): 17.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  7.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.2257 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.148 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5243
      Log Koc:  3.720 

 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 = 1.190 (BCF = 15.47)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.494E+013  hours   (1.873E+012 days)
    Half-Life from Model Lake : 4.903E+014  hours   (2.043E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       8.94e-010       0.838        1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement