ChemSpider 2D Image | (6-Bromo-1,3-benzodioxol-5-yl)methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate | C17H13BrN4O4

(6-Bromo-1,3-benzodioxol-5-yl)methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC17H13BrN4O4
  • Average mass417.214 Da
  • Monoisotopic mass416.012024 Da
  • ChemSpider ID4456440

More details:

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

(6-Brom-1,3-benzodioxol-5-yl)methyl-5-amino-2-phenyl-2H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
(6-Bromo-1,3-benzodioxol-5-yl)methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
2H-1,2,3-Triazole-4-carboxylic acid, 5-amino-2-phenyl-, (6-bromo-1,3-benzodioxol-5-yl)methyl ester [ACD/Index Name]
5-Amino-2-phényl-2H-1,2,3-triazole-4-carboxylate de (6-bromo-1,3-benzodioxol-5-yl)méthyle [French] [ACD/IUPAC Name]
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-amino-2-phenyltriazole-4-carboxylate
(6-bromo-2H-benzo[d]1,3-dioxolan-5-yl)methyl 5-amino-2-phenyl-1,2,3-triazole-4-carboxylate
(6-bromobenzo[d][1,3]dioxol-5-yl)methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate
5-Amino-2-phenyl-2H-[1,2,3]triazole-4-carboxylic acid 6-bromo-benzo[1,3]dioxol-5-ylmethyl ester
727673-76-9 [RN]

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

A3757/0159289 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 601.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.3±34.3 °C
    Index of Refraction: 1.731
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.76
    ACD/KOC (pH 5.5): 2116.79
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.76
    ACD/KOC (pH 7.4): 2116.80
    Polar Surface Area: 101 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 65.8±7.0 dyne/cm
    Molar Volume: 238.5±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-011  (Modified Grain method)
    Subcooled liquid VP: 9.74E-009 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):  4.311
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1342.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -16.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2912
   Biowin2 (Non-Linear Model)     :   0.1397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0994  (months      )
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0737
 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):  1.3E-006 Pa (9.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1696 E-12 cm3/molecule-sec
      Half-Life =     1.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1800
      Log Koc:  3.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.768 (BCF = 5.861)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+015  hours   (1.363E+014 days)
    Half-Life from Model Lake : 3.569E+016  hours   (1.487E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.68e-010       35.8         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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