InChI=1/C16H23NO4S/c1-12-4-10-15(11-5-12)22(19,20)17(2)14-8-6-13(7-9-14)16(18)21-3/h4-5,10-11,13-14H,6-9H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	282184
Empirical Formula:	C₁₆H₂₃NO₄S
Molecular Weight:	325.4231
Nominal Mass:	325 Da
Average Mass:	325.4231 Da
Monoisotopic Mass:	325.134778 Da

Systematic Name:

methyl 4-{methyl[(4-methylphenyl)sulfonyl]amino}cyclohexanecarboxylate

SMILES:

O=S(=O)(N(C)C1CCC(C(=O)OC)CC1)c2ccc(cc2)C Copy

InChI:

InChI=1/C16H23NO4S/c1-12-4-10-15(11-5-12)22(19,20)17(2)14-8-6-13(7-9-14)16(18)21-3/h4-5,10-11,13-14H,6-9H2,1-3H3 Copy

InChIKey:

MHTPYEPCFOWXRT-UHFFFAOYAX

Std. InChI:

InChI=1S/C16H23NO4S/c1-12-4-10-15(11-5-12)22(19,20)17(2)14-8-6-13(7-9-14)16(18)21-3/h4-5,10-11,13-14H,6-9H2,1-3H3 Copy

Std. InChIKey:

MHTPYEPCFOWXRT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.15	# 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:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	72.06 Å²
Index of Refraction:	1.558	Molar Refractivity:	85.52 cm³
Molar Volume:	265.2 cm³	Polarizability:	33.9 10^-24cm³
Surface Tension:	48.6 dyne/cm	Density:	1.22 g/cm³
Flash Point:	219.9 °C	Enthalpy of Vaporization:	69.7 kJ/mol
Boiling Point:	439.9 °C at 760 mmHg	Vapour Pressure:	6.13E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-008  (Modified Grain method)
    Subcooled liquid VP: 2.16E-006 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):  12.43
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -6.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8215
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3059
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 9.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.0956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5645 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.2
      Log Koc:  2.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.865 (BCF = 73.31)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+005  hours   (4528 days)
    Half-Life from Model Lake : 1.186E+006  hours   (4.94E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0744          7.02         1000       
   Water     13.6            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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