ChemSpider 2D Image | 5-[2-(3,4-Dimethoxyphenyl)ethyl]-1-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione | C20H20N4O4

5-[2-(3,4-Dimethoxyphenyl)ethyl]-1-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

  • Molecular FormulaC20H20N4O4
  • Average mass380.397 Da
  • Monoisotopic mass380.148468 Da
  • ChemSpider ID2260493

More details:

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

5-[2-(3,4-Dimethoxyphenyl)ethyl]-1-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
5-[2-(3,4-Dimethoxyphenyl)ethyl]-1-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
5-[2-(3,4-Diméthoxyphényl)éthyl]-1-phényl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione [French] [ACD/IUPAC Name]
Pyrrolo[3,4-d]-1,2,3-triazole-4,6(1H,5H)-dione, 5-[2-(3,4-dimethoxyphenyl)ethyl]-3a,6a-dihydro-1-phenyl- [ACD/Index Name]
2-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenyl-2,6,3a,6a-tetrahydro-2,4,5,6-tetraazapentalene-1,3-dione
5-(3,4-dimethoxyphenethyl)-1-phenyl-1,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(3aH,5H)-dione
5-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
956790-82-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.2±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.68
    ACD/KOC (pH 5.5): 519.67
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.68
    ACD/KOC (pH 7.4): 519.67
    Polar Surface Area: 84 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 277.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  24.5
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.437E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4708
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 13.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0958 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 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    :  815.4
      Log Koc:  2.911 

 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 = 1.300 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.074E+009  hours   (2.531E+008 days)
    Half-Life from Model Lake : 6.626E+010  hours   (2.761E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0114          2.44         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.15            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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