ChemSpider 2D Image | 1,3,4-benzoxadiazepin-5-ol, 2-[[(4,5-dihydro-2-thiazolyl)thio]methyl]- | C12H11N3O2S2

1,3,4-benzoxadiazepin-5-ol, 2-[[(4,5-dihydro-2-thiazolyl)thio]methyl]-

  • Molecular FormulaC12H11N3O2S2
  • Average mass293.365 Da
  • Monoisotopic mass293.029266 Da
  • ChemSpider ID13086599

More details:

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

1,3,4-Benzoxadiazepin-5(4H)-one, 2-[[(4,5-dihydro-2-thiazolyl)thio]methyl]- [ACD/Index Name]
1,3,4-benzoxadiazepin-5-ol, 2-[[(4,5-dihydro-2-thiazolyl)thio]methyl]-
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1,3,4-benzoxadiazepin-5(4H)-on [German] [ACD/IUPAC Name]
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1,3,4-benzoxadiazepin-5(4H)-one [ACD/IUPAC Name]
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)méthyl]-1,3,4-benzoxadiazépin-5(4H)-one [French] [ACD/IUPAC Name]
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
2-(4,5-Dihydro-thiazol-2-ylsulfanylmethyl)-benzo[f][1,3,4]oxadiazepin-5-ol
2-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1,3,4-benzoxadiazepin-5-ol
914357-06-5 [RN]
AGN-PC-00Q7JS
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.762
    Molar Refractivity: 77.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.85
    ACD/KOC (pH 5.5): 137.65
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.88
    ACD/KOC (pH 7.4): 138.26
    Polar Surface Area: 114 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 67.4±7.0 dyne/cm
    Molar Volume: 187.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  16.55
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.166E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -13.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.2392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0389
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  7.36E-007 Pa (5.52E-009 mm Hg)
  Log Koa (Koawin est  ): 17.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08 
       Octanol/air (Koa) model:  3.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4712 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5488
      Log Koc:  3.739 

 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 = 1.923 (BCF = 83.71)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+012  hours   (8.177E+010 days)
    Half-Life from Model Lake : 2.141E+013  hours   (8.92E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       9.12e-007       4.25         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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