ChemSpider 2D Image | 7-Benzyl-8,9-dimethyl-2-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C22H19N5

7-Benzyl-8,9-dimethyl-2-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC22H19N5
  • Average mass353.420 Da
  • Monoisotopic mass353.164032 Da
  • ChemSpider ID6338730

More details:

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

7-Benzyl-8,9-dimethyl-2-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7-Benzyl-8,9-dimethyl-2-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
7-Benzyl-8,9-diméthyl-2-phényl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 8,9-dimethyl-2-phenyl-7-(phenylmethyl)- [ACD/Index Name]
6-Benzyl-7,8-dimethyl-2-phenyl-6H-1,3,3a,5,6-pentaaza-as-indacene
903586-92-5 [RN]
AGN-PC-0M7CHT
AKOS005541676
MCULE-9249050074
MolPort-002-664-847
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06669441 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 107.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2827.47
    ACD/KOC (pH 5.5): 10281.79
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2828.31
    ACD/KOC (pH 7.4): 10284.86
    Polar Surface Area: 48 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 278.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-009 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):  0.02065
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9448
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5282
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  7.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1772 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.874E+006
      Log Koc:  6.688 

 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 = 3.219 (BCF = 1656)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+010  hours   (4.541E+008 days)
    Half-Life from Model Lake : 1.189E+011  hours   (4.954E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.000242        7.1          1000       
   Water     7.69            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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