InChI=1/C16H19NO3S2/c18-22(19)11-14(17-8-4-1-5-9-17)13-10-21-15-7-3-2-6-12(15)16(13)20-22/h2-3,6-7,14H,1,4-5,8-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	286320
Empirical Formula:	C₁₆H₁₉NO₃S₂
Molecular Weight:	337.457
Nominal Mass:	337 Da
Average Mass:	337.457 Da
Monoisotopic Mass:	337.080633 Da

Systematic Name:

1-(2,2-dioxido-3,4-dihydro-5H-thiochromeno[3,4-e][1,2]oxathiin-4-yl)piperidine

SMILES:

O=S2(=O)O\C4=C(/C(N1CCCCC1)C2)CSc3ccccc34 Copy

InChI:

InChI=1/C16H19NO3S2/c18-22(19)11-14(17-8-4-1-5-9-17)13-10-21-15-7-3-2-6-12(15)16(13)20-22/h2-3,6-7,14H,1,4-5,8-11H2 Copy

InChIKey:

WNHLTMYNRXPXAT-UHFFFAOYAV

Std. InChI:

InChI=1S/C16H19NO3S2/c18-22(19)11-14(17-8-4-1-5-9-17)13-10-21-15-7-3-2-6-12(15)16(13)20-22/h2-3,6-7,14H,1,4-5,8-11H2 Copy

Std. InChIKey:

WNHLTMYNRXPXAT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.57	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	80.29 Å²
Index of Refraction:	1.672	Molar Refractivity:	88.81 cm³
Molar Volume:	236.9 cm³	Polarizability:	35.2 10^-24cm³
Surface Tension:	64.2 dyne/cm	Density:	1.42 g/cm³
Flash Point:	284.6 °C	Enthalpy of Vaporization:	82.63 kJ/mol
Boiling Point:	547 °C at 760 mmHg	Vapour Pressure:	5.08E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  305.7
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.115E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3816
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1986  (months      )
   Biowin4 (Primary Survey Model) :   3.0729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1932
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4211
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.0513 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+005
      Log Koc:  5.008 

 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 = 1.455 (BCF = 28.52)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+008  hours   (6.959E+006 days)
    Half-Life from Model Lake : 1.822E+009  hours   (7.591E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.000183        0.239        1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.19            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

SimBioSys LASSO