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ChemSpider 2D Image | 2-(2-Methoxy-5-methyl-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide | C19H17NO3S

2-(2-Methoxy-5-methyl-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide

  • Molecular FormulaC19H17NO3S
  • Average mass339.408 Da
  • Monoisotopic mass339.092926 Da
  • ChemSpider ID508495

More details:

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

1,1-Dioxyde de 2-(2-méthoxy-5-méthylbenzyl)-2H-naphto[1,8-cd][1,2]thiazole [French] [ACD/IUPAC Name]
2-(2-Methoxy-5-methylbenzyl)-2H-naphtho[1,8-cd][1,2]thiazol-1,1-dioxid [German] [ACD/IUPAC Name]
2-(2-Methoxy-5-methylbenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide [ACD/IUPAC Name]
2-(2-Methoxy-5-methyl-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
2H-Naphth[1,8-cd]isothiazole, 2-[(2-methoxy-5-methylphenyl)methyl]-, 1,1-dioxide [ACD/Index Name]
2-[(1,1-Dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)methyl]-4-methylphenyl methyl ether

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

A2730/0115913 [DBID]
ZINC00140772 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.7±30.7 °C
Index of Refraction: 1.684
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.28
ACD/KOC (pH 5.5): 2390.42
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.28
ACD/KOC (pH 7.4): 2390.42
Polar Surface Area: 55 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 251.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-008 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):  0.0345
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.789E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7725
   Biowin2 (Non-Linear Model)     :   0.7339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3035
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.0456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1963 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.205E+005
      Log Koc:  5.081 

 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 = 3.094 (BCF = 1242)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.631E+004  hours   (4013 days)
    Half-Life from Model Lake : 1.051E+006  hours   (4.378E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.117           5.11         1000       
   Water     11.2            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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