InChI=1/C25H32N2O6S/c1-20-7-3-4-8-24(20)32-17-18-33-25(28)22-19-21(34(29,30)27-11-5-2-6-12-27)9-10-23(22)26-13-15-31-16-14-26/h3-4,7-10,19H,2,5-6,11-18H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4035140
Empirical Formula:	C₂₅H₃₂N₂O₆S
Molecular Weight:	488.5964
Nominal Mass:	488 Da
Average Mass:	488.5964 Da
Monoisotopic Mass:	488.198107 Da

Systematic Name:

2-(2-methylphenoxy)ethyl 2-morpholin-4-yl-5-(piperidin-1-ylsulfonyl)benzoate

SMILES:

O=S(=O)(N1CCCCC1)c3cc(c(N2CCOCC2)cc3)C(=O)OCCOc4ccccc4C Copy

InChI:

InChI=1/C25H32N2O6S/c1-20-7-3-4-8-24(20)32-17-18-33-25(28)22-19-21(34(29,30)27-11-5-2-6-12-27)9-10-23(22)26-13-15-31-16-14-26/h3-4,7-10,19H,2,5-6,11-18H2,1H3 Copy

InChIKey:

XRZUJTMVMYBEAT-UHFFFAOYAN

Std. InChI:

InChI=1S/C25H32N2O6S/c1-20-7-3-4-8-24(20)32-17-18-33-25(28)22-19-21(34(29,30)27-11-5-2-6-12-27)9-10-23(22)26-13-15-31-16-14-26/h3-4,7-10,19H,2,5-6,11-18H2,1H3 Copy

Std. InChIKey:

XRZUJTMVMYBEAT-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	3.69	# 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:	8	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	93.76 Å²
Index of Refraction:	1.583	Molar Refractivity:	129.48 cm³
Molar Volume:	387.1 cm³	Polarizability:	51.33 10^-24cm³
Surface Tension:	50.5 dyne/cm	Density:	1.262 g/cm³
Flash Point:	361.6 °C	Enthalpy of Vaporization:	99.03 kJ/mol
Boiling Point:	674.4 °C at 760 mmHg	Vapour Pressure:	4.8E-18 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.01E-011 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):  0.004154
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -12.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3231
   Biowin2 (Non-Linear Model)     :   0.0644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8632  (months      )
   Biowin4 (Primary Survey Model) :   3.0826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0895
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2141
 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):  9.35E-009 Pa (7.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  1.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8979 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9719
      Log Koc:  3.988 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.685E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.283  days   
  Kb Half-Life at pH 7:      82.829  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.087 (BCF = 1.222e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+011  hours   (5.773E+009 days)
    Half-Life from Model Lake : 1.512E+012  hours   (6.298E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.000502        1.76         1000       
   Water     1.96            1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.5e+003 hr

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