InChI=1/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2099857
Empirical Formula:	C₁₆H₁₆N₂O₄S
Molecular Weight:	332.3742
Nominal Mass:	332 Da
Average Mass:	332.3742 Da
Monoisotopic Mass:	332.083077 Da

Systematic Name:

4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazol-4-yl]carbonyl}morpholine

SMILES:

O=C(c1nc(sc1)C2Oc3c(OC2)cccc3)N4CCOCC4 Copy

InChI:

InChI=1/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2 Copy

InChIKey:

IZOPLHPCKOSQQN-UHFFFAOYAH

Std. InChI:

InChI=1S/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2 Copy

Std. InChIKey:

IZOPLHPCKOSQQN-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	0.07	# 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:	6	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	89.13 Å²
Index of Refraction:	1.621	Molar Refractivity:	84.95 cm³
Molar Volume:	241.3 cm³	Polarizability:	33.67 10^-24cm³
Surface Tension:	58 dyne/cm	Density:	1.376 g/cm³
Flash Point:	276.8 °C	Enthalpy of Vaporization:	81.03 kJ/mol
Boiling Point:	534.1 °C at 760 mmHg	Vapour Pressure:	1.74E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  297.5
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  694.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -15.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.8857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.1680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6771
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 17.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  4.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6963 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.6
      Log Koc:  2.638 

 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 = 0.584 (BCF = 3.84)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+014  hours   (6.863E+012 days)
    Half-Life from Model Lake : 1.797E+015  hours   (7.487E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.16e-010       2.65         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

SimBioSys LASSO