ChemSpider 2D Image | 2-{4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine | C23H20N6O

2-{4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC23H20N6O
  • Average mass396.444 Da
  • Monoisotopic mass396.169861 Da
  • ChemSpider ID3964041

More details:

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

2-{4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
2-{4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-{4-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]phényl}-7-méthyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-[4-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]phenyl]-7-methyl- [ACD/Index Name]
2-[4-(Indan-5-yloxymethyl)-phenyl]-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
5-{[4-(3-methyl-6-hydropyrazolo[5,4-d]1,2,4-triazolo[1,5-e]pyrimidin-8-yl)phenyl]methoxy}indane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1328.23
ACD/KOC (pH 5.5): 5987.31
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1328.29
ACD/KOC (pH 7.4): 5987.60
Polar Surface Area: 70 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 277.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-010 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):  0.1444
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.48 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3941
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6613
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 15.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.2969 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.184 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+005
      Log Koc:  5.051 

 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 = 2.220 (BCF = 166)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+010  hours   (1.182E+009 days)
    Half-Life from Model Lake : 3.094E+011  hours   (1.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00151         0.658        1000       
   Water     11.5            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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