ChemSpider 2D Image | TCMDC-125773 | C16H15N3O3S

TCMDC-125773

  • Molecular FormulaC16H15N3O3S
  • Average mass329.374 Da
  • Monoisotopic mass329.083405 Da
  • ChemSpider ID610293

More details:

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

1H-Isoindole-5-carboxamide, 2,3-dihydro-2-(2-methylpropyl)-1,3-dioxo-N-2-thiazolyl- [ACD/Index Name]
2-Isobutyl-1,3-dioxo-N-(1,3-thiazol-2-yl)-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
2-Isobutyl-1,3-dioxo-N-(1,3-thiazol-2-yl)-5-isoindolinecarboxamide [ACD/IUPAC Name]
2-Isobutyl-1,3-dioxo-N-(1,3-thiazol-2-yl)-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
2-Isobutyl-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindoline-5-carboxamide
TCMDC-125773
[2-(2-methylpropyl)-1,3-dioxobenzo[c]azolidin-5-yl]-N-(1,3-thiazol-2-yl)carboxamide
2-(2-methylpropyl)-1,3-dioxo-N-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
2-(2-methylpropyl)-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
2-Isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid thiazol-2-ylamide
More...

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

A2052/0086277 [DBID]
BIM-0039065.P001 [DBID]
CBMicro_039251 [DBID]
ChemDiv2_004960 [DBID]
EU-0052202 [DBID]
MLS000108309 [DBID]
SMR000104269 [DBID]
ZINC00079929 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.971004245 GlaxoSmithKline Malaria Set

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.00
ACD/KOC (pH 5.5): 554.66
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 5.87
ACD/KOC (pH 7.4): 65.12
Polar Surface Area: 108 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 235.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  11
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.501E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8009
   Biowin2 (Non-Linear Model)     :   0.7355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1005
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5079
 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):  8.31E-009 Pa (6.23E-011 mm Hg)
  Log Koa (Koawin est  ): 18.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  1.66E+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 =  32.0290 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.007 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    :  1428
      Log Koc:  3.155 

 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 = 1.892 (BCF = 77.91)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+014  hours   (5.227E+012 days)
    Half-Life from Model Lake : 1.369E+015  hours   (5.702E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.61e-006       8.01         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement