InChI=1/C22H25ClN2O7S/c1-4-31-22(28)20-14(3)24-13(2)19(20)18(26)12-32-21(27)17-6-5-11-25(17)33(29,30)16-9-7-15(23)8-10-16/h7-10,17,24H,4-6,11-12H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3733633
Empirical Formula:	C₂₂H₂₅ClN₂O₇S
Molecular Weight:	496.9611
Nominal Mass:	496 Da
Average Mass:	496.9611 Da
Monoisotopic Mass:	496.107099 Da

Systematic Name:

2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 1-[(4-chlorophenyl)sulfonyl]prolinate

SMILES:

O=C(OCC(=O)c1c(C(=O)OCC)c(nc1C)C)C3N(S(=O)(=O)c2ccc(Cl)cc2)CCC3 Copy

InChI:

InChI=1/C22H25ClN2O7S/c1-4-31-22(28)20-14(3)24-13(2)19(20)18(26)12-32-21(27)17-6-5-11-25(17)33(29,30)16-9-7-15(23)8-10-16/h7-10,17,24H,4-6,11-12H2,1-3H3 Copy

InChIKey:

OGLSQHPAHPZCLF-UHFFFAOYAF

Std. InChI:

InChI=1S/C22H25ClN2O7S/c1-4-31-22(28)20-14(3)24-13(2)19(20)18(26)12-32-21(27)17-6-5-11-25(17)33(29,30)16-9-7-15(23)8-10-16/h7-10,17,24H,4-6,11-12H2,1-3H3 Copy

Std. InChIKey:

OGLSQHPAHPZCLF-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	3.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.86	ACD/LogD (pH 7.4):	3.86
ACD/BCF (pH 5.5):	509.18	ACD/BCF (pH 7.4):	509.18
ACD/KOC (pH 5.5):	3014.28	ACD/KOC (pH 7.4):	3014.28
#H bond acceptors:	9	#H bond donors:	1
#Freely Rotating Bonds:	10	Polar Surface Area:	120.36 Å²
Index of Refraction:	1.586	Molar Refractivity:	120.23 cm³
Molar Volume:	357.7 cm³	Polarizability:	47.66 10^-24cm³
Surface Tension:	56.7 dyne/cm	Density:	1.388 g/cm³
Flash Point:	374.1 °C	Enthalpy of Vaporization:	101.8 kJ/mol
Boiling Point:	695 °C at 760 mmHg	Vapour Pressure:	3.64E-19 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-013  (Modified Grain method)
    Subcooled liquid VP: 8.03E-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):  1.451
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -13.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0026  (months      )
   Biowin4 (Primary Survey Model) :   3.2640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0878
 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):  1.07E-008 Pa (8.03E-011 mm Hg)
  Log Koa (Koawin est  ): 16.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  280 
       Octanol/air (Koa) model:  9.86E+003 
   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 = 216.1038 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7756
      Log Koc:  3.890 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.485E-002  L/mol-sec
  Kb Half-Life at pH 8:     123.695  days   
  Kb Half-Life at pH 7:       3.387  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.906 (BCF = 8.053)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+012  hours   (5.905E+010 days)
    Half-Life from Model Lake : 1.546E+013  hours   (6.442E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       8.92e-005       1.19         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.387           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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