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ChemSpider 2D Image | 1-(4-Bromophenyl)-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione | C14H15BrN2O2S

1-(4-Bromophenyl)-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione

  • Molecular FormulaC14H15BrN2O2S
  • Average mass355.250 Da
  • Monoisotopic mass354.003754 Da
  • ChemSpider ID2130937

More details:

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

1-(4-Bromophenyl)-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Bromophényl)-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-3-(thiomorpholin-4-yl)pyrrolidine-2,5-dione
1-(4-Bromphenyl)-3-(4-thiomorpholinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-bromophenyl)-3-(4-thiomorpholinyl)- [ACD/Index Name]
1-(4-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
331760-37-3 [RN]

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

AG-205/07675001 [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: 568.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.8±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.84
    ACD/KOC (pH 5.5): 177.36
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.13
    ACD/KOC (pH 7.4): 182.53
    Polar Surface Area: 66 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 223.8±3.0 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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-008 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):  735.8
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1915.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.797E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -9.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2628
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0233  (months      )
   Biowin4 (Primary Survey Model) :   2.8937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1188
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1811
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 10.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  0.021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.627 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0715 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978
      Log Koc:  2.990 

 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 = 0.106 (BCF = 1.275)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.438E+008  hours   (1.432E+007 days)
    Half-Life from Model Lake :  3.75E+009  hours   (1.563E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00334         1.76         1000       
   Water     42.8            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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