ChemSpider 2D Image | 2-(3-Methoxybenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide | C18H15NO3S

2-(3-Methoxybenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide

  • Molecular FormulaC18H15NO3S
  • Average mass325.382 Da
  • Monoisotopic mass325.077271 Da
  • ChemSpider ID814060

More details:

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

1,1-Dioxyde de 2-(3-méthoxybenzyl)-2H-naphto[1,8-cd][1,2]thiazole [French] [ACD/IUPAC Name]
2-(3-Methoxybenzyl)-2H-naphtho[1,8-cd][1,2]thiazol-1,1-dioxid [German] [ACD/IUPAC Name]
2-(3-Methoxybenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide [ACD/IUPAC Name]
2H-Naphth[1,8-cd]isothiazole, 2-[(3-methoxyphenyl)methyl]-, 1,1-dioxide [ACD/Index Name]
2H-Naphtho[1,8-cd]isothiazole, 2-(3-methoxybenzyl)-, 1,1-dioxide
2-(3-methoxybenzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
2-(3-Methoxy-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide

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

A3617/0153368 [DBID]
ChemDiv3_007365 [DBID]
ZINC00527969 [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: 556.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.3±30.7 °C
Index of Refraction: 1.699
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.51
ACD/KOC (pH 5.5): 1360.11
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.51
ACD/KOC (pH 7.4): 1360.11
Polar Surface Area: 55 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 234.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  0.1227
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.6540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0338
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0271
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 10.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3786 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.29E+004
      Log Koc:  4.863 

 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 = 2.673 (BCF = 470.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+005  hours   (4357 days)
    Half-Life from Model Lake : 1.141E+006  hours   (4.754E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.101           3.6          1000       
   Water     14.2            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  8.12            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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