ChemSpider 2D Image | 3-{[4-Allyl-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one | C21H19BrN4OS

3-{[4-Allyl-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

  • Molecular FormulaC21H19BrN4OS
  • Average mass455.371 Da
  • Monoisotopic mass454.046295 Da
  • ChemSpider ID21359674

More details:

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

2H-1-Benzazepin-2-one, 3-[[5-(4-bromophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-1,3,4,5-tetrahydro- [ACD/Index Name]
3-{[4-Allyl-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one [ACD/IUPAC Name]
3-{[4-Allyl-5-(4-bromophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1,3,4,5-tétrahydro-2H-1-benzazépin-2-one [French] [ACD/IUPAC Name]
3-{[4-Allyl-5-(4-bromphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1,3,4,5-tetrahydro-2H-1-benzazepin-2-on [German] [ACD/IUPAC Name]
3-{[5-(4-bromophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
1040690-31-0 [RN]
3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 671.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 360.1±34.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 118.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1363.36
    ACD/KOC (pH 5.5): 6034.69
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1302.51
    ACD/KOC (pH 7.4): 5765.34
    Polar Surface Area: 89 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 304.8±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-016  (Modified Grain method)
    Subcooled liquid VP: 2.94E-013 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):  0.02124
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4751
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9820  (months      )
   Biowin4 (Primary Survey Model) :   2.9687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3656
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3243
 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):  3.92E-011 Pa (2.94E-013 mm Hg)
  Log Koa (Koawin est  ): 17.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E+004 
       Octanol/air (Koa) model:  1.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0487 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+006
      Log Koc:  6.363 

 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 = 3.639 (BCF = 4353)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.31E+010  hours   (2.629E+009 days)
    Half-Life from Model Lake : 6.884E+011  hours   (2.868E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0262          2.17         1000       
   Water     4.46            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  48.6            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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