ChemSpider 2D Image | 5-Amino-N-(3,5-dimethoxyphenyl)-1-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide | C21H24N6O6

5-Amino-N-(3,5-dimethoxyphenyl)-1-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC21H24N6O6
  • Average mass456.452 Da
  • Monoisotopic mass456.175720 Da
  • ChemSpider ID20377860

More details:

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

1H-1,2,3-Triazole-1-acetamide, 5-amino-N-(3,4-dimethoxyphenyl)-4-[[(3,5-dimethoxyphenyl)amino]carbonyl]- [ACD/Index Name]
5-Amino-N-(3,5-dimethoxyphenyl)-1-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-N-(3,5-dimethoxyphenyl)-1-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-N-(3,5-diméthoxyphényl)-1-{2-[(3,4-diméthoxyphényl)amino]-2-oxoéthyl}-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]

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: 1.627
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 77.81
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.54
Polar Surface Area: 152 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 328.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-017  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  88.58
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -21.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2444
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3310
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7303
 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):  6.13E-012 Pa (4.6E-014 mm Hg)
  Log Koa (Koawin est  ): 23.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+005 
       Octanol/air (Koa) model:  3.52E+010 
   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 = 204.0189 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  9.774E+004
      Log Koc:  4.990 

 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 = 0.368 (BCF = 2.336)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+020  hours   (1.247E+019 days)
    Half-Life from Model Lake : 3.265E+021  hours   (1.36E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.42e-009       1.26         1000       
   Water     40              4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  0.0988          3.89e+004    0          
     Persistence Time: 1.95e+003 hr

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