ChemSpider 2D Image | 3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide | C15H13NO3S

3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID616047

More details:

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

1,1-Dioxyde de 3-(2,5-diméthylphénoxy)-1,2-benzothiazole [French] [ACD/IUPAC Name]
1,2-Benzisothiazole, 3-(2,5-dimethylphenoxy)-, 1,1-dioxide [ACD/Index Name]
3-(2,5-Dimethylphenoxy)-1,2-benzothiazol-1,1-dioxid [German] [ACD/IUPAC Name]
3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide [ACD/IUPAC Name]
3-(2,5-Dimethyl-phenoxy)-benzo[d]isothiazole 1,1-dioxide
3-(2,5-dimethylphenoxy)-1,2-benzisothiazole 1,1-dioxide

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

BAS 00790409 [DBID]
BIM-0043924.P001 [DBID]
CBMicro_044082 [DBID]
EU-0047711 [DBID]
ZINC00092808 [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: 461.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 233.0±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.94
ACD/KOC (pH 5.5): 1012.71
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.94
ACD/KOC (pH 7.4): 1012.71
Polar Surface Area: 64 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 218.3±7.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-008  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.583
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -4.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.5207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0022
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0081 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.307E+004
      Log Koc:  4.116 

 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 = 3.264 (BCF = 1838)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1903  hours   (79.29 days)
    Half-Life from Model Lake :  2.09E+004  hours   (870.9 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0997          3.67         1000       
   Water     10.1            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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