InChI=1/C21H25NO2S/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	371938
Empirical Formula:	C₂₁H₂₅NO₂S
Molecular Weight:	355.4937
Nominal Mass:	355 Da
Average Mass:	355.4937 Da
Monoisotopic Mass:	355.160599 Da

Systematic Name:

S-(1-ethylpiperidin-3-yl) hydroxy(diphenyl)ethanethioate

SMILES:

O=C(SC1CCCN(CC)C1)C(O)(c2ccccc2)c3ccccc3 Copy

InChI:

InChI=1/C21H25NO2S/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3 Copy

InChIKey:

ZFXCYBWAFFMYAB-UHFFFAOYAA

Std. InChI:

InChI=1S/C21H25NO2S/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3 Copy

Std. InChIKey:

ZFXCYBWAFFMYAB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.98	# 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:	3	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	54.84 Å²
Index of Refraction:	1.629	Molar Refractivity:	104.63 cm³
Molar Volume:	294.2 cm³	Polarizability:	41.47 10^-24cm³
Surface Tension:	55.7 dyne/cm	Density:	1.2 g/cm³
Flash Point:	263.6 °C	Enthalpy of Vaporization:	82.47 kJ/mol
Boiling Point:	512.2 °C at 760 mmHg	Vapour Pressure:	2.58E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  145.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.481E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -8.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.0841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9907  (months      )
   Biowin4 (Primary Survey Model) :   2.9032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1393
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5851
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8128 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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    :  9709
      Log Koc:  3.987 

 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 = 1.647 (BCF = 44.35)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+007  hours   (1.067E+006 days)
    Half-Life from Model Lake : 2.794E+008  hours   (1.164E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0437          2.12         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.4             1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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