ChemSpider 2D Image | N-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-(methylsulfanyl)butanamide | C19H17BrN2O3S

N-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-(methylsulfanyl)butanamide

  • Molecular FormulaC19H17BrN2O3S
  • Average mass433.319 Da
  • Monoisotopic mass432.014313 Da
  • ChemSpider ID2198321

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

2H-Isoindole-2-acetamide, N-(4-bromophenyl)-1,3-dihydro-α-[2-(methylthio)ethyl]-1,3-dioxo- [ACD/Index Name]
N-(4-Bromophenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)butanamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(méthylsulfanyl)butanamide [French] [ACD/IUPAC Name]
N-(4-bromophenyl)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-(methylsulfanyl)butanamide
N-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-(methylsulfanyl)butanamide
N-(4-Bromphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)butanamid [German] [ACD/IUPAC Name]
(2S)-N-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
333443-70-2 [RN]
AC1MFS7T
AGN-PC-0K8N88
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15437717 [DBID]
BAS 02078587 [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: 629.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.3±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 933.47
    ACD/KOC (pH 5.5): 4651.55
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 933.46
    ACD/KOC (pH 7.4): 4651.52
    Polar Surface Area: 92 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 278.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-015  (Modified Grain method)
    Subcooled liquid VP: 2.54E-012 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):  1.417
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -13.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6411
   Biowin2 (Non-Linear Model)     :   0.1061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1693
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6887
 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):  3.39E-010 Pa (2.54E-012 mm Hg)
  Log Koa (Koawin est  ): 17.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+003 
       Octanol/air (Koa) model:  9.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8475 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1480
      Log Koc:  3.170 

 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 = 2.119 (BCF = 131.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.337E+012  hours   (1.807E+011 days)
    Half-Life from Model Lake : 4.732E+013  hours   (1.971E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00096         5.99         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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