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

4-(3,5-Dimethyl-1H-pyrazol-1-yl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID1427271

More details:






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

4-(3,5-Dimethyl-1H-pyrazol-1-yl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
4-(3,5-Diméthyl-1H-pyrazol-1-yl)-2,8,10-triméthylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,8,10-trimethyl- [ACD/Index Name]
1001583-96-5 [RN]
4-(3,5-dimethylpyrazol-1-yl)-2,8,10-trimethylpyrido[2,3]pyrazolo[2,4-a]pyrimidine
8-(3,5-Dimethyl-pyrazol-1-yl)-2,4,6-trimethyl-1,5,8a,9-tetraaza-fluorene
c17h18n6

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

ZINC02199705 [DBID]

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: 1.717
Molar Refractivity: 89.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.10
ACD/KOC (pH 5.5): 1588.64
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.12
ACD/KOC (pH 7.4): 1588.75
Polar Surface Area: 61 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 228.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.9898
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.331E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -15.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8750
   Biowin2 (Non-Linear Model)     :   0.8240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1479  (months      )
   Biowin4 (Primary Survey Model) :   3.0631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0326
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3091
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 19.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  3.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.5134 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3492
      Log Koc:  3.543 

 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 = 1.956 (BCF = 90.47)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+014  hours   (8.914E+012 days)
    Half-Life from Model Lake : 2.334E+015  hours   (9.725E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.37e-010       1.03         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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