ChemSpider 2D Image | 2-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione | C15H13N3O2S

2-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID10170857

More details:






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

104618-33-9 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(2-amino-4,5,6,7-tetrahydro-6-benzothiazolyl)- [ACD/Index Name]
2-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Amino-4,5,6,7-tétrahydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
[104618-33-9]
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(2-AMINO-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-6-YL)ISOINDOLE-1,3-DIONE
2-(2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione
2-AMINO-6-PHTHALIMIDO-4,5,6,7-TETRAHYDRO BENZO[D]THIAZOLE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 526.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±30.1 °C
Index of Refraction: 1.737
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 19.48
ACD/KOC (pH 5.5): 246.29
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.88
ACD/KOC (pH 7.4): 441.08
Polar Surface Area: 105 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 84.3±3.0 dyne/cm
Molar Volume: 197.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.78E-009 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):  63.96
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -12.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6050
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1338
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1935 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1425
      Log Koc:  3.154 

 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 = 1.362 (BCF = 23.02)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+011  hours   (7E+009 days)
    Half-Life from Model Lake : 1.833E+012  hours   (7.636E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.71e-005       1.36         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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