ChemSpider 2D Image | 5-[(3-Bromophenoxy)methyl]-2,4-dihydro-4-phenyl-3H-1,2,4-triazole-3-thione | C15H12BrN3OS

5-[(3-Bromophenoxy)methyl]-2,4-dihydro-4-phenyl-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC15H12BrN3OS
  • Average mass362.244 Da
  • Monoisotopic mass360.988434 Da
  • ChemSpider ID891883

More details:

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

346597-22-6 [RN]
3H-1,2,4-Triazole-3-thione, 5-[(3-bromophenoxy)methyl]-2,4-dihydro-4-phenyl- [ACD/Index Name]
5-[(3-Bromophenoxy)methyl]-2,4-dihydro-4-phenyl-3H-1,2,4-triazole-3-thione
5-[(3-Bromophenoxy)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(3-Bromophénoxy)méthyl]-4-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-[(3-Bromphenoxy)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
3-[(3-bromophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
5-((3-Bromophenoxy)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
5-(3-Bromo-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2345/0099022 [DBID]
EU-0052597 [DBID]
ZINC00708710 [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: 452.4±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.4±30.4 °C
Index of Refraction: 1.690
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 22.40
ACD/KOC (pH 5.5): 198.84
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 13.73
Polar Surface Area: 69 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 236.5±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-011  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.06166
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9349
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1723  (months      )
   Biowin4 (Primary Survey Model) :   3.4590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1685
 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):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 12.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  0.975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.0995 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2644
      Log Koc:  3.422 

 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 = 3.743 (BCF = 5535)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+005  hours   (1.279E+004 days)
    Half-Life from Model Lake : 3.349E+006  hours   (1.395E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0146          1.12         1000       
   Water     3.89            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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