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ChemSpider 2D Image | 5-Amino-N-(1,3-benzodioxol-5-ylmethyl)-1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide | C21H22N6O6

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

  • Molecular FormulaC21H22N6O6
  • Average mass454.436 Da
  • Monoisotopic mass454.160095 Da
  • ChemSpider ID5051661

More details:

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

1H-1,2,3-Triazole-1-acetamide, 5-amino-4-[[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl]-N-(2,4-dimethoxyphenyl)- [ACD/Index Name]
5-Amino-N-(1,3-benzodioxol-5-ylmethyl)-1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-N-(1,3-benzodioxol-5-ylmethyl)-1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-N-(1,3-benzodioxol-5-ylméthyl)-1-{2-[(2,4-diméthoxyphényl)amino]-2-oxoéthyl}-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
MFCD14753657

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

ChemDiv2_006468 [DBID]

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: 1.681
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 95.63
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 95.71
Polar Surface Area: 152 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 301.5±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-017  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  144.7
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.546E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -22.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2454
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6985
 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):  3.16E-012 Pa (2.37E-014 mm Hg)
  Log Koa (Koawin est  ): 23.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+005 
       Octanol/air (Koa) model:  1.9E+011 
   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 = 184.2603 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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    :  8.326E+004
      Log Koc:  4.920 

 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 = 0.188 (BCF = 1.541)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+021  hours   (1.166E+020 days)
    Half-Life from Model Lake : 3.053E+022  hours   (1.272E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.34e-010       1.39         1000       
   Water     44.9            4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

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