ChemSpider 2D Image | 4-(1H-Imidazol-1-yl)-8,10-dimethyl-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine | C17H18N6

4-(1H-Imidazol-1-yl)-8,10-dimethyl-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID4154669

More details:






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

4-(1H-Imidazol-1-yl)-8,10-dimethyl-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
4-(1H-Imidazol-1-yl)-8,10-dimethyl-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
4-(1H-Imidazol-1-yl)-8,10-diméthyl-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine, 4-(1H-imidazol-1-yl)-8,10-dimethyl-2-propyl- [ACD/Index Name]
4-imidazol-1-yl-8,10-dimethyl-2-propylpyrido[2,3]pyrazolo[2,4-a]pyrimidine
879763-12-9 [RN]
8-Imidazol-1-yl-2,4-dimethyl-6-propyl-1,5,8a,9-tetraaza-fluorene
c17h18n6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.23
ACD/KOC (pH 5.5): 1001.16
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.37
ACD/KOC (pH 7.4): 1002.45
Polar Surface Area: 61 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 230.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.235
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -15.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7657
   Biowin2 (Non-Linear Model)     :   0.5962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0812
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5600
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 18.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  1.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2603 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4647
      Log Koc:  3.667 

 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 = 1.870 (BCF = 74.12)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+014  hours   (6.057E+012 days)
    Half-Life from Model Lake : 1.586E+015  hours   (6.607E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       5.74e-009       3.01         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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