ChemSpider 2D Image | 2-{4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]phenyl}-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine | C22H18N6O

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

  • Molecular FormulaC22H18N6O
  • Average mass382.418 Da
  • Monoisotopic mass382.154205 Da
  • ChemSpider ID12529078

More details:

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

2-{4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]phenyl}-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}-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}-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]- [ACD/Index Name]
2-[4-(Indan-5-yloxymethyl)-phenyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
5-[(4-(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: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.797
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 81 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 256.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-011 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):  0.0819
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8067
   Biowin2 (Non-Linear Model)     :   0.7273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1462  (months      )
   Biowin4 (Primary Survey Model) :   3.2360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3038
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2157
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 18.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  1.36E+006 
   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 =  90.3282 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.684E+005
      Log Koc:  5.671 

 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 = 2.520 (BCF = 331.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+013  hours   (7.163E+011 days)
    Half-Life from Model Lake : 1.875E+014  hours   (7.814E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       1.42e-005       2.84         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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