ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-2-[5-(4-isopropylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide | C23H25N5O5

N-(3,4-Dimethoxyphenyl)-2-[5-(4-isopropylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide

  • Molecular FormulaC23H25N5O5
  • Average mass451.475 Da
  • Monoisotopic mass451.185577 Da
  • ChemSpider ID18472703

More details:

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

N-(3,4-Dimethoxyphenyl)-2-[5-(4-isopropylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-2-[5-(4-isopropylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-2-[5-(4-isopropylphényl)-4,6-dioxo-4,5,6,6a-tétrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acétamide [French] [ACD/IUPAC Name]
Pyrrolo[3,4-d]-1,2,3-triazole-1(3aH)-acetamide, N-(3,4-dimethoxyphenyl)-4,5,6,6a-tetrahydro-5-[4-(1-methylethyl)phenyl]-4,6-dioxo- [ACD/Index Name]
1052604-48-4 [RN]
N-(3,4-dimethoxyphenyl)-2-(5-(4-isopropylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl)acetamide
N-(3,4-dimethoxyphenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
N-(3,4-Dimethoxy-phenyl)-2-[5-(4-isopropyl-phenyl)-4,6-dioxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-acetamide
N-(3,4-dimethoxyphenyl)-2-{4,6-dioxo-5-[4-(propan-2-yl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl}acetamide
N-(3,4-dimethoxyphenyl)-2-{4,6-dioxo-5-[4-(propan-2-yl)phenyl]-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl}acetamide

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: 1.659
Molar Refractivity: 120.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.71
ACD/KOC (pH 5.5): 642.18
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.71
ACD/KOC (pH 7.4): 642.21
Polar Surface Area: 113 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 325.5±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-017  (Modified Grain method)
    Subcooled liquid VP: 6.18E-014 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):  310.1
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.801E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -15.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0612
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9561  (months      )
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0098
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3385
 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):  8.24E-012 Pa (6.18E-014 mm Hg)
  Log Koa (Koawin est  ): 16.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+005 
       Octanol/air (Koa) model:  6.5E+003 
   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 = 167.7815 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 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    :  1.203E+004
      Log Koc:  4.080 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.186E+014  hours   (9.11E+012 days)
    Half-Life from Model Lake : 2.385E+015  hours   (9.938E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00216         1.53         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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