ChemSpider 2D Image | 8,10-Dimethyl-N-(3-methylbutyl)-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine | C19H27N5

8,10-Dimethyl-N-(3-methylbutyl)-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine

  • Molecular FormulaC19H27N5
  • Average mass325.451 Da
  • Monoisotopic mass325.226654 Da
  • ChemSpider ID4156728

More details:

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

8,10-Dimethyl-N-(3-methylbutyl)-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amin [German] [ACD/IUPAC Name]
8,10-Dimethyl-N-(3-methylbutyl)-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine [ACD/IUPAC Name]
8,10-Diméthyl-N-(3-méthylbutyl)-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine, 8,10-dimethyl-N-(3-methylbutyl)-2-propyl- [ACD/Index Name]
8,10-dimethyl-N-(3-methylbutyl)-2-propylpyrido[2,3]pyrazolo[2,4-a]pyrimidin-4-amine
902319-52-2 [RN]

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

ZINC05348899 [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: 1.620
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1160.64
    ACD/KOC (pH 5.5): 5345.82
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1230.35
    ACD/KOC (pH 7.4): 5666.92
    Polar Surface Area: 55 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 278.2±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.03421
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -12.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5229
   Biowin2 (Non-Linear Model)     :   0.1433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   3.0642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2713
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8245
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 17.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  9.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.5547 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.774E+004
      Log Koc:  4.679 

 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 = 3.172 (BCF = 1488)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+011  hours   (6.559E+009 days)
    Half-Life from Model Lake : 1.717E+012  hours   (7.155E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       1.26e-007       1.18         1000       
   Water     6.04            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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