ChemSpider 2D Image | 1-(4-Bromophenyl)-4-methyl-1H-1,2,3-triazol-5-amine 3-oxide | C9H9BrN4O

1-(4-Bromophenyl)-4-methyl-1H-1,2,3-triazol-5-amine 3-oxide

  • Molecular FormulaC9H9BrN4O
  • Average mass269.098 Da
  • Monoisotopic mass267.995972 Da
  • ChemSpider ID18002568

More details:

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

1-(4-Bromophenyl)-4-methyl-1H-1,2,3-triazol-5-amine 3-oxide [ACD/IUPAC Name]
1-(4-Bromphenyl)-4-methyl-1H-1,2,3-triazol-5-amin-3-oxid [German] [ACD/IUPAC Name]
1H-1,2,3-Triazol-5-amine, 1-(4-bromophenyl)-4-methyl-, 3-oxide [ACD/Index Name]
3-Oxyde de 1-(4-bromophényl)-4-méthyl-1H-1,2,3-triazol-5-amine [French] [ACD/IUPAC Name]
146296-06-2 [RN]
4-amino-3-(4-bromophenyl)-5-methyl-1,2,3-triazol-1-ium-1-olate
4-amino-3-(4-bromophenyl)-5-methyl-3H-1,2,3-triazol-1-ium-1-olate
5-amino-1-(4-bromophenyl)-4-methyl-1H-1,2,3-triazol-3-ium-3-olate
MFCD00473784 [MDL number]
RS-0091

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

Density: 1.8±0.1 g/cm3
Boiling Point: 463.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.9±31.5 °C
Index of Refraction: 1.717
Molar Refractivity: 60.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 62.14
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 84.37
Polar Surface Area: 69 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 152.5±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  1686
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3187e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3300
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0050
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3469 E-12 cm3/molecule-sec
      Half-Life =     7.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4145
      Log Koc:  3.618 

 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 = 0.238 (BCF = 1.729)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.325E+007  hours   (2.636E+006 days)
    Half-Life from Model Lake :   6.9E+008  hours   (2.875E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000285        191          1000       
   Water     37.8            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


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