ChemSpider 2D Image | 2-[5-(3-Chloro-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,4-dimethoxyphenyl)acetamide | C21H20ClN5O6

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

  • Molecular FormulaC21H20ClN5O6
  • Average mass473.866 Da
  • Monoisotopic mass473.110199 Da
  • ChemSpider ID18472791

More details:

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

2-[5-(3-Chlor-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[5-(3-Chloro-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[5-(3-Chloro-4-méthoxyphényl)-4,6-dioxo-4,5,6,6a-tétrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Pyrrolo[3,4-d]-1,2,3-triazole-1(3aH)-acetamide, 5-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-4,5,6,6a-tetrahydro-4,6-dioxo- [ACD/Index Name]
1052606-65-1 [RN]
2-(5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl)-N-(2,4-dimethoxyphenyl)acetamide
2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
2-[5-(3-Chloro-4-methoxy-phenyl)-4,6-dioxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,4-dimethoxy-phenyl)-acetamide

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: 1.679
Molar Refractivity: 117.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.56
ACD/KOC (pH 5.5): 568.67
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.59
ACD/KOC (pH 7.4): 569.10
Polar Surface Area: 122 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 310.0±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-017  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  50.49
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -17.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9454
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1457
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3064
 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):  3.35E-012 Pa (2.51E-014 mm Hg)
  Log Koa (Koawin est  ): 17.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+005 
       Octanol/air (Koa) model:  4.8E+004 
   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 = 164.5613 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 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    :  1.26E+004
      Log Koc:  4.100 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.957E+015  hours   (4.149E+014 days)
    Half-Life from Model Lake : 1.086E+017  hours   (4.526E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000104        1.56         1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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