2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

Molecular FormulaC₁₈H₁₆N₂O₅S
Average mass372.395 Da
Monoisotopic mass372.078003 Da
ChemSpider ID2094243

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Names and Synonyms
Database ID(s)

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

1,1-Dioxyde de 2-{[3-(4-méthoxyphényl)-4,5-dihydro-1,2-oxazol-5-yl]méthyl}-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]

1,2-Benzisothiazol-3(2H)-one, 2-[[4,5-dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]methyl]-, 1,1-dioxide [ACD/Index Name]

2-{[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]

2-{[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]

2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

1,1-diketo-2-[[3-(4-methoxyphenyl)-2-isoxazolin-5-yl]methyl]-1,2-benzothiazol-3-one

2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazol-5-ylmethyl]-1,1-dioxo-1,2-dihydro-1λ*6*-benzo[d]isothiazol-3-one

2-{[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1

2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

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

MLS000052515 [DBID]

SMR000081975 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	564.9±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.9±3.0 kJ/mol
Flash Point:	295.5±32.9 °C
Index of Refraction:	1.678
Molar Refractivity:	95.5±0.5 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.58
ACD/LogD (pH 5.5):	1.80
ACD/BCF (pH 5.5):	13.65
ACD/KOC (pH 5.5):	226.04
ACD/LogD (pH 7.4):	1.80
ACD/BCF (pH 7.4):	13.65
ACD/KOC (pH 7.4):	226.04
Polar Surface Area:	94 Å²
Polarizability:	37.9±0.5 10^-24cm³
Surface Tension:	58.8±7.0 dyne/cm
Molar Volume:	253.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  2.388
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.4922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0528
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1165
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 13.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9599 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.534E+004
      Log Koc:  4.404 

 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 = 1.308 (BCF = 20.32)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.854E+009  hours   (2.439E+008 days)
    Half-Life from Model Lake : 6.386E+010  hours   (2.661E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00137         5.35         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site

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2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

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