ChemSpider 2D Image | 2-{2-[(4-Bromophenyl)sulfanyl]ethyl}-1H-isoindole-1,3(2H)-dione | C16H12BrNO2S

2-{2-[(4-Bromophenyl)sulfanyl]ethyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID1216172

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[2-[(4-bromophenyl)thio]ethyl]- [ACD/Index Name]
2-{2-[(4-Bromophenyl)sulfanyl]ethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[(4-Bromophényl)sulfanyl]éthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[(4-Bromphenyl)sulfanyl]ethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-((4-BROMOPHENYL)SULFANYL)ETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE
2-{2-[(4-bromophenyl)sulfanyl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
269743-56-8 [RN]
MFCD00231397 [MDL number]

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

Bionet1_001569 [DBID]
ZINC01386025 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 485.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.7±24.6 °C
    Index of Refraction: 1.713
    Molar Refractivity: 87.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1723.96
    ACD/KOC (pH 5.5): 7216.12
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1723.96
    ACD/KOC (pH 7.4): 7216.12
    Polar Surface Area: 63 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 69.4±5.0 dyne/cm
    Molar Volume: 224.0±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) =  4.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.91E-011  (Modified Grain method)
        Subcooled liquid VP: 4.32E-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):  0.5566
           log Kow used: 4.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.18726 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.53E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.492E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.65  (KowWin est)
      Log Kaw used:  -8.985  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.635
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4648
       Biowin2 (Non-Linear Model)     :   0.0216
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2627  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1716  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0342
       Biowin6 (MITI Non-Linear Model):   0.0099
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1246
     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):  5.76E-007 Pa (4.32E-009 mm Hg)
      Log Koa (Koawin est  ): 13.635
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.21 
           Octanol/air (Koa) model:  10.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.0231 E-12 cm3/molecule-sec
          Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.887 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3191
          Log Koc:  3.504 
    
     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 = 2.882 (BCF = 761.3)
           log Kow used: 4.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.404E+007  hours   (1.835E+006 days)
        Half-Life from Model Lake : 4.805E+008  hours   (2.002E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              63.62  percent
        Total biodegradation:        0.58  percent
        Total sludge adsorption:    63.05  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       0.0406          7.77         1000       
       Water     10.3            900          1000       
       Soil      78.8            1.8e+003     1000       
       Sediment  10.8            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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