ChemSpider 2D Image | (4S)-2-(Benzylsulfanyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C21H20N2O3S

(4S)-2-(Benzylsulfanyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC21H20N2O3S
  • Average mass380.460 Da
  • Monoisotopic mass380.119476 Da
  • ChemSpider ID891785

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S)-2-(Benzylsulfanyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
(4S)-2-(Benzylsulfanyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
(4S)-2-(Benzylsulfanyl)-4-(3-éthoxy-4-hydroxyphényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 4-(3-ethoxy-4-hydroxyphenyl)-1,4,5,6-tetrahydro-6-oxo-2-[(phenylmethyl)thio]-, (4S)- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00708578 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 629.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 334.8±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 443.65
ACD/KOC (pH 5.5): 2731.17
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 442.60
ACD/KOC (pH 7.4): 2724.72
Polar Surface Area: 108 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 286.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-015  (Modified Grain method)
    Subcooled liquid VP: 2.89E-012 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):  11.7
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5140
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1672  (months      )
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1078
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2806
 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):  3.85E-010 Pa (2.89E-012 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+003 
       Octanol/air (Koa) model:  4.66E+004 
   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 =  79.7533 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  1.203E+005
      Log Koc:  5.080 

 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 = 1.350 (BCF = 22.37)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+013  hours   (8.079E+011 days)
    Half-Life from Model Lake : 2.115E+014  hours   (8.813E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000181        3.2          1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement