ChemSpider 2D Image | N-(2-Thiazolyl)phthalimide | C11H6N2O2S

N-(2-Thiazolyl)phthalimide

  • Molecular FormulaC11H6N2O2S
  • Average mass230.242 Da
  • Monoisotopic mass230.014999 Da
  • ChemSpider ID215599

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2-thiazolyl)- [ACD/Index Name]
2-(1,3-Thiazol-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1,3-Thiazol-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1,3-Thiazol-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Thiazol-2-yl-isoindole-1,3-dione
N-(2-Thiazolyl)phthalimide
2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(1,3-thiazol-2-yl)benzo[c]azolidine-1,3-dione
2-(1,3-thiazol-2-yl)isoindole-1,3-dione
2-(thiazol-2-yl)isoindoline-1,3-dione
More...

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

A1066/0050027 [DBID]
BAS 13119797 [DBID]
NSC59367 [DBID]
TimTec1_000028 [DBID]
ZINC00055235 [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: 466.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 236.0±24.0 °C
Index of Refraction: 1.712
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 103.24
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.33
Polar Surface Area: 79 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 149.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-007 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):  958
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 10.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  0.00925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6643 E-12 cm3/molecule-sec
      Half-Life =     1.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.66
      Log Koc:  1.587 

 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 = 0.653 (BCF = 4.498)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.375E+007  hours   (9.897E+005 days)
    Half-Life from Model Lake : 2.591E+008  hours   (1.08E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00163         26.6         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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