ChemSpider 2D Image | MFCD01064914 | C15H10BrClN4S

MFCD01064914

  • Molecular FormulaC15H10BrClN4S
  • Average mass393.689 Da
  • Monoisotopic mass391.949799 Da
  • ChemSpider ID5647192

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[[(1E)-(3-bromophenyl)methylene]amino]-5-(4-chlorophenyl)-2,4-dihydro- [ACD/Index Name]
4-[(E)-(3-Brombenzyliden)amino]-5-(4-chlorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(E)-(3-Bromobenzylidene)amino]-5-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(E)-(3-Bromobenzylidène)amino]-5-(4-chlorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-{[(E)-(3-bromophenyl)methylidene]amino}-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
MFCD01064914
4-((3-BR-BENZYLIDENE)AMINO)-5-(4-CL-PHENYL)-4H-1,2,4-TRIAZOL-3-YL HYDROSULFIDE
4-[(3-bromobenzylidene)amino]-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
4-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
4-[(E)-(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04680453 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 476.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.7±31.5 °C
    Index of Refraction: 1.722
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 791.96
    ACD/KOC (pH 5.5): 4129.83
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 585.14
    ACD/KOC (pH 7.4): 3051.31
    Polar Surface Area: 72 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 244.0±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.03482
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2674
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9866  (months      )
   Biowin4 (Primary Survey Model) :   2.9609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2301
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 13.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  2.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4976 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+005
      Log Koc:  5.052 

 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 = 3.793 (BCF = 6210)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.353E+005  hours   (3.064E+004 days)
    Half-Life from Model Lake : 8.021E+006  hours   (3.342E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0394          3.69         1000       
   Water     3.49            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

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