ChemSpider 2D Image | 1-benzyl-3,5-dibromo-1,2,4-triazole | C9H7Br2N3

1-benzyl-3,5-dibromo-1,2,4-triazole

  • Molecular FormulaC9H7Br2N3
  • Average mass316.980 Da
  • Monoisotopic mass314.900665 Da
  • ChemSpider ID1216870

More details:

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

106724-85-0 [RN]
1-Benzyl-3,5-dibrom-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-benzyl-3,5-dibromo-1,2,4-triazole
1-Benzyl-3,5-dibromo-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-BENZYL-3,5-DIBROMO-1H-1,2,4-TRIAZOLE [ACD/IUPAC Name]
1H-1,2,4-Triazole, 3,5-dibromo-1-(phenylmethyl)- [ACD/Index Name]
3,5-Dibromo-1-(phenylmethyl)-1H-1,2,4-triazole
[106724-85-0] [RN]
1-BENZYL-3,5-DIBROMO-1H-[1,2,4]TRIAZOLE
1H-1,2,4-triazole, 3,5-dibromo-1-(phenylmethyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000618 [DBID]
ZINC01387030 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 436.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.9±26.8 °C
    Index of Refraction: 1.700
    Molar Refractivity: 64.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.81
    ACD/KOC (pH 5.5): 1504.20
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.81
    ACD/KOC (pH 7.4): 1504.20
    Polar Surface Area: 31 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 165.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000171 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):  15.63
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.949E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5040
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2487  (months      )
   Biowin4 (Primary Survey Model) :   3.0883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 8.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8791 E-12 cm3/molecule-sec
      Half-Life =     1.819 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+004
      Log Koc:  4.215 

 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 = 1.821 (BCF = 66.16)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2496  hours   (104 days)
    Half-Life from Model Lake : 2.737E+004  hours   (1141 days)

 Removal In Wastewater Treatment:
    Total removal:               8.79  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.572           43.7         1000       
   Water     13.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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