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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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