ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)-N-(3-nitrophenyl)butanamide | C19H17N3O5S

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)-N-(3-nitrophenyl)butanamide

  • Molecular FormulaC19H17N3O5S
  • Average mass399.420 Da
  • Monoisotopic mass399.088898 Da
  • ChemSpider ID2390194

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)-N-(3-nitrophenyl)butanamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)-N-(3-nitrophenyl)butanamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(méthylsulfanyl)-N-(3-nitrophényl)butanamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-α-[2-(methylthio)ethyl]-N-(3-nitrophenyl)-1,3-dioxo- [ACD/Index Name]
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(3-nitrophenyl)butanamide
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylthio)-N-(3-nitrophenyl)butanamide
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{3-nitrophenyl}-4-(methylsulfanyl)butanamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-4-methylsulfanyl-N-(3-nitro-phenyl)-butyramide
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(3-nitrophenyl)butanamide
333443-72-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15431883 [DBID]
BAS 02078591 [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: 645.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.4±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.42
    ACD/KOC (pH 5.5): 2115.15
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.42
    ACD/KOC (pH 7.4): 2115.13
    Polar Surface Area: 138 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 73.7±3.0 dyne/cm
    Molar Volume: 274.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-016  (Modified Grain method)
    Subcooled liquid VP: 5.51E-013 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):  1.884
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -15.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4625
   Biowin2 (Non-Linear Model)     :   0.0772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0927  (months      )
   Biowin4 (Primary Survey Model) :   3.3685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4228
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9027
 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):  7.35E-011 Pa (5.51E-013 mm Hg)
  Log Koa (Koawin est  ): 19.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+004 
       Octanol/air (Koa) model:  4.41E+006 
   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 =  40.3737 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.179 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    :  1054
      Log Koc:  3.023 

 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 = 1.847 (BCF = 70.25)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.209E+014  hours   (1.754E+013 days)
    Half-Life from Model Lake : 4.592E+015  hours   (1.913E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       4.88e-005       6.36         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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