ChemSpider 2D Image | 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide | C15H13N3O3S

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

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID628241

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

2H-Isoindole-2-butanamide, 1,3-dihydro-1,3-dioxo-N-2-thiazolyl- [ACD/Index Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
333430-16-3 [RN]
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-1,3-thiazol-2-ylbutanamide
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
4-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
AC1LEXUZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003968 [DBID]
MLS000534274 [DBID]
SMR000141711 [DBID]
ZINC00120488 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.69
    ACD/KOC (pH 5.5): 272.03
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.58
    ACD/KOC (pH 7.4): 270.25
    Polar Surface Area: 108 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 216.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 8.21E-011 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):  71.92
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -16.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8076
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0982
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2264
 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):  1.09E-008 Pa (8.21E-011 mm Hg)
  Log Koa (Koawin est  ): 18.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  8.24E+005 
   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 =  34.7165 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  151.9
      Log Koc:  2.182 

 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 = 1.231 (BCF = 17.04)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.406E+014  hours   (1.836E+013 days)
    Half-Life from Model Lake : 4.806E+015  hours   (2.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       3.73e-007       7.39         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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