ChemSpider 2D Image | 7LQ7OQP653 | C23H22N8O

7LQ7OQP653

  • Molecular FormulaC23H22N8O
  • Average mass426.474 Da
  • Monoisotopic mass426.191650 Da
  • ChemSpider ID117238

More details:

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

[1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-one, 5-methyl-7-propyl-8-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
[1,2,4]Triazolo[1,5-c]pyrimidin-2(3H)-one, 5-methyl-7-propyl-8-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
148504-51-2 [RN]
5-Methyl-7-propyl-8-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)[1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-one
5-Methyl-7-propyl-8-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}[1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-one
5-Methyl-7-propyl-8-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}[1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-on [German] [ACD/IUPAC Name]
5-Methyl-7-propyl-8-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}[1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-one [ACD/IUPAC Name]
5-Méthyl-7-propyl-8-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}[1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-one [French] [ACD/IUPAC Name]
5-methyl-7-propyl-8-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}[1,2,4]triazolo[1,5-c]pyrimidin-2-ol
7LQ7OQP653
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7365 [DBID]

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: 1.748
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 45.90
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.59
Polar Surface Area: 112 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 299.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-016  (Modified Grain method)
    Subcooled liquid VP: 1.71E-013 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):  0.6571
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -15.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.0780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1818  (months      )
   Biowin4 (Primary Survey Model) :   3.1639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1563
 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):  2.28E-011 Pa (1.71E-013 mm Hg)
  Log Koa (Koawin est  ): 19.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  3.37E+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 =  77.2867 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  4.881E+008
      Log Koc:  8.689 

 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 = 2.459 (BCF = 287.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+013  hours   (2.249E+012 days)
    Half-Life from Model Lake : 5.888E+014  hours   (2.454E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00123         1.75         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.24            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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