InChI=1/C22H28N2O3S/c1-17-5-8-20(9-6-17)28(26,27)15-10-22(25)24-13-11-23(12-14-24)21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3315891
Empirical Formula:	C₂₂H₂₈N₂O₃S
Molecular Weight:	400.5343
Nominal Mass:	400 Da
Average Mass:	400.5343 Da
Monoisotopic Mass:	400.182063 Da

Systematic Name:

1-(2,5-dimethylphenyl)-4-{3-[(4-methylphenyl)sulfonyl]propanoyl}piperazine

SMILES:

O=S(=O)(c1ccc(cc1)C)CCC(=O)N3CCN(c2c(ccc(c2)C)C)CC3 Copy

InChI:

InChI=1/C22H28N2O3S/c1-17-5-8-20(9-6-17)28(26,27)15-10-22(25)24-13-11-23(12-14-24)21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3 Copy

InChIKey:

GTHGUDYNJQAREA-UHFFFAOYAN

Std. InChI:

InChI=1S/C22H28N2O3S/c1-17-5-8-20(9-6-17)28(26,27)15-10-22(25)24-13-11-23(12-14-24)21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3 Copy

Std. InChIKey:

GTHGUDYNJQAREA-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	3.13	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.8	ACD/LogD (pH 7.4):	3.12
ACD/BCF (pH 5.5):	65.8	ACD/BCF (pH 7.4):	139.16
ACD/KOC (pH 5.5):	560.89	ACD/KOC (pH 7.4):	1186.19
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	66.07 Å²
Index of Refraction:	1.584	Molar Refractivity:	112.4 cm³
Molar Volume:	335.5 cm³	Polarizability:	44.56 10^-24cm³
Surface Tension:	47.4 dyne/cm	Density:	1.193 g/cm³
Flash Point:	340.4 °C	Enthalpy of Vaporization:	94.4 kJ/mol
Boiling Point:	639.3 °C at 760 mmHg	Vapour Pressure:	3.07E-16 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.89E-009 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):  6.91
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.085E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.3824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7805  (months      )
   Biowin4 (Primary Survey Model) :   2.9817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0780
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0180
 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):  2.52E-007 Pa (1.89E-009 mm Hg)
  Log Koa (Koawin est  ): 16.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.9 
       Octanol/air (Koa) model:  6.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.4703 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.956 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.925E+004
      Log Koc:  4.594 

 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 = 1.683 (BCF = 48.22)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+012  hours   (4.398E+010 days)
    Half-Life from Model Lake : 1.152E+013  hours   (4.798E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       4.06e-006       0.932        1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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