InChI=1/C21H24N2O5S/c1-22(13-15-7-9-16(27-2)10-8-15)19(24)14-28-21(26)17-5-3-11-23(17)20(25)18-6-4-12-29-18/h4,6-10,12,17H,3,5,11,13-14H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3974357
Empirical Formula:	C₂₁H₂₄N₂O₅S
Molecular Weight:	416.4907
Nominal Mass:	416 Da
Average Mass:	416.4907 Da
Monoisotopic Mass:	416.140592 Da

Systematic Name:

2-[(4-methoxybenzyl)(methyl)amino]-2-oxoethyl 1-(thiophen-2-ylcarbonyl)prolinate

SMILES:

O=C(N1CCCC1C(=O)OCC(=O)N(Cc2ccc(OC)cc2)C)c3sccc3 Copy

InChI:

InChI=1/C21H24N2O5S/c1-22(13-15-7-9-16(27-2)10-8-15)19(24)14-28-21(26)17-5-3-11-23(17)20(25)18-6-4-12-29-18/h4,6-10,12,17H,3,5,11,13-14H2,1-2H3 Copy

InChIKey:

YAOQSUBZCRYMCM-UHFFFAOYAO

Std. InChI:

InChI=1S/C21H24N2O5S/c1-22(13-15-7-9-16(27-2)10-8-15)19(24)14-28-21(26)17-5-3-11-23(17)20(25)18-6-4-12-29-18/h4,6-10,12,17H,3,5,11,13-14H2,1-2H3 Copy

Std. InChIKey:

YAOQSUBZCRYMCM-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	1.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.86	ACD/LogD (pH 7.4):	1.86
ACD/BCF (pH 5.5):	15.13	ACD/BCF (pH 7.4):	15.13
ACD/KOC (pH 5.5):	243.3	ACD/KOC (pH 7.4):	243.3
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	104.39 Å²
Index of Refraction:	1.596	Molar Refractivity:	109.8 cm³
Molar Volume:	322.4 cm³	Polarizability:	43.53 10^-24cm³
Surface Tension:	55.1 dyne/cm	Density:	1.291 g/cm³
Flash Point:	323.4 °C	Enthalpy of Vaporization:	90.74 kJ/mol
Boiling Point:	611.1 °C at 760 mmHg	Vapour Pressure:	7.11E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-012  (Modified Grain method)
    Subcooled liquid VP: 9.78E-010 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):  62.79
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2757
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3890
   Biowin6 (MITI Non-Linear Model):   0.1004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0789
 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):  1.3E-007 Pa (9.78E-010 mm Hg)
  Log Koa (Koawin est  ): 14.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  51.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9878 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4002
      Log Koc:  3.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.029E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.451  years  
  Kb Half-Life at pH 7:      54.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.730 (BCF = 5.366)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+011  hours   (5.927E+009 days)
    Half-Life from Model Lake : 1.552E+012  hours   (6.466E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000123        3.29         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

SimBioSys LASSO