ChemSpider 2D Image | 2-Benzothiazolinone, N-methyl- | C8H7NOS

2-Benzothiazolinone, N-methyl-

  • Molecular FormulaC8H7NOS
  • Average mass165.212 Da
  • Monoisotopic mass165.024841 Da
  • ChemSpider ID68528

More details:

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

2(3H)-Benzothiazolone, 3-methyl- [ACD/Index Name]
2786-62-1 [RN]
2-Benzothiazolinone, 3-methyl-,
2-Benzothiazolinone, N-methyl-
3-Methyl-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-Methyl-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
3-Méthyl-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
3-METHYL-2(3H)-BENZOTHIAZOLONE
3-methyl-2,3-dihydro-1,3-benzothiazol-2-one
3-Methylbenzo[d]thiazol-2(3H)-one
More...

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

460281_ALDRICH [DBID]
AO-436/40182483 [DBID]
e2 [DBID]
NSC81225 [DBID]
ZINC00336618 [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: 294.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.8±22.6 °C
Index of Refraction: 1.650
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.81
ACD/KOC (pH 5.5): 215.96
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.81
ACD/KOC (pH 7.4): 215.96
Polar Surface Area: 46 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 125.6±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) =  2.18
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000138  (Modified Grain method)
    Subcooled liquid VP: 0.000823 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):  1319
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  888.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -3.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7484
   Biowin2 (Non-Linear Model)     :   0.8419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2104
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.11 Pa (0.000823 mm Hg)
  Log Koa (Koawin est  ): 5.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  7.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000987 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  5.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2564 E-12 cm3/molecule-sec
      Half-Life =     1.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  7.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.09  hours   (4.004 days)
    Half-Life from Model Lake :       1156  hours   (48.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            35.4         1000       
   Water     31.4            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 418 hr

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