ChemSpider 2D Image | (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE | C17H15NOS

(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE

  • Molecular FormulaC17H15NOS
  • Average mass281.372 Da
  • Monoisotopic mass281.087433 Da
  • ChemSpider ID392560

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9bR)-9b-(3-Methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-on [German] [ACD/IUPAC Name]
(9bR)-9b-(3-Methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one [ACD/IUPAC Name]
(9bR)-9b-(3-Méthylphényl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one [French] [ACD/IUPAC Name]
(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE
Thiazolo[2,3-a]isoindol-5(9bH)-one, 2,3-dihydro-9b-(3-methylphenyl)-, (9bR)- [ACD/Index Name]
(+)-(R)-9b-(3-Methylphenyl-2,3-Dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
(9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one
(9bR)-9b-(3-methylphenyl)-2H,3H-[1,3]thiazolo[2,3-a]isoindol-5-one
bm+21.1326
BM1

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

AIDS005705 [DBID]
AIDS-005705 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 239.0±28.7 °C
Index of Refraction: 1.708
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.15
ACD/KOC (pH 5.5): 1381.18
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.15
ACD/KOC (pH 7.4): 1381.18
Polar Surface Area: 46 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 211.7±5.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  16.3
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.746E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.6361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2160
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4413
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7159 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.237E+004
      Log Koc:  4.350 

 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 = 1.991 (BCF = 98)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+006  hours   (5.335E+004 days)
    Half-Life from Model Lake : 1.397E+007  hours   (5.82E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0066          8.09         1000       
   Water     9.36            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.806           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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