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Search term: MF = 'C_{16}H_{10}N_{2}O_{3}S'
ChemSpider 2D Image | 2-(6-methoxy-1,3-benzothiazol-2-yl)isoindole-1,3-dione | C16H10N2O3S

2-(6-methoxy-1,3-benzothiazol-2-yl)isoindole-1,3-dione

  • Molecular FormulaC16H10N2O3S
  • Average mass310.327 Da
  • Monoisotopic mass310.041199 Da
  • ChemSpider ID3547132

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(6-methoxy-2-benzothiazolyl)- [ACD/Index Name]
2-(6-Methoxy-1,3-benzothiazol-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(6-Methoxy-1,3-benzothiazol-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(6-Méthoxy-1,3-benzothiazol-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(6-methoxy-1,3-benzothiazol-2-yl)isoindole-1,3-dione
2-(6-Methoxy-benzothiazol-2-yl)-isoindole-1,3-dione
294669-20-8 [RN]

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

ZINC01508006 [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: 550.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.9±27.9 °C
    Index of Refraction: 1.733
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.79
    ACD/KOC (pH 5.5): 938.69
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.82
    ACD/KOC (pH 7.4): 938.98
    Polar Surface Area: 88 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 73.1±3.0 dyne/cm
    Molar Volume: 207.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  28.48
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7317
   Biowin2 (Non-Linear Model)     :   0.7006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0421
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 14.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  28.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0398 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1829
      Log Koc:  3.262 

 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 = 1.621 (BCF = 41.77)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.775E+009  hours   (1.99E+008 days)
    Half-Life from Model Lake : 5.209E+010  hours   (2.17E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00158         6.25         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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