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Search term: MF = 'C_{16}H_{10}N_{2}O_{3}S'
ChemSpider 2D Image | 2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]isoindole-1,3-dione | C16H10N2O3S

2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]isoindole-1,3-dione

  • Molecular FormulaC16H10N2O3S
  • Average mass310.327 Da
  • Monoisotopic mass310.041199 Da
  • ChemSpider ID2665402

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(2-benzoxazolylthio)methyl]- [ACD/Index Name]
2-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(1,3-Benzoxazol-2-ylsulfanyl)méthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]isoindole-1,3-dione
2-(1,3-benzoxazol-2-ylsulfanylmethyl)isoindole-1,3-dione
2-(Benzooxazol-2-ylsulfanylmethyl)-isoindole-1,3-dione
2-(benzoxazol-2-ylthiomethyl)benzo[c]azoline-1,3-dione
311314-46-2 [RN]

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

ZINC03117559 [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: 480.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.7±29.3 °C
    Index of Refraction: 1.755
    Molar Refractivity: 83.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.46
    ACD/KOC (pH 5.5): 1445.92
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.46
    ACD/KOC (pH 7.4): 1445.95
    Polar Surface Area: 89 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 81.4±5.0 dyne/cm
    Molar Volume: 203.5±5.0 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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  12.07
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5998
   Biowin2 (Non-Linear Model)     :   0.1981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0959
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0986
 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):  2.55E-007 Pa (1.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  5.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6418 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6432
      Log Koc:  3.808 

 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 = 1.957 (BCF = 90.58)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+008  hours   (1.508E+007 days)
    Half-Life from Model Lake : 3.948E+009  hours   (1.645E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0132          2.48         1000       
   Water     12.5            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.803           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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