ChemSpider 2D Image | 2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-1-(4-morpholinyl)ethanone | C16H16N2O4S

2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-1-(4-morpholinyl)ethanone

  • Molecular FormulaC16H16N2O4S
  • Average mass332.374 Da
  • Monoisotopic mass332.083069 Da
  • ChemSpider ID616675

More details:

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

2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-(1,1-Dioxydo-2H-naphto[1,8-cd][1,2]thiazol-2-yl)-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(1,1-dioxido-2H-naphth[1,8-cd]isothiazol-2-yl)-1-(4-morpholinyl)- [ACD/Index Name]
2-(1,1-dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-1-(morpholin-4-yl)ethanone
2-(1,1-Dioxo-1H-1λ*6*-naphtho[1,8-cd]isothiazol-2-yl)-1-morpholin-4-yl-ethanone
2-[2-(4-morpholinyl)-2-oxoethyl]-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
cid_707260
Ethanone, 2-(1,1-dioxo-1H-1λ(6)-naphtho[1,8-cd]isothiazol-2-yl)-1-morpholin-4-yl-

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

A2901/0122201 [DBID]
BAS 05512125 [DBID]
MLS000064714 [DBID]
SMR000077512 [DBID]
ZINC00094377 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 617.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.5±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.76
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.76
Polar Surface Area: 75 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 228.4±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  107.2
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.567E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -11.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4521
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0291
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0157
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 11.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7646 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1481
      Log Koc:  3.171 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.035E+009  hours   (2.098E+008 days)
    Half-Life from Model Lake : 5.493E+010  hours   (2.289E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000162        3.63         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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