ChemSpider 2D Image | Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}acetate | C19H22N2O3S

Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}acetate

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID2130768

More details:






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

{[3-Cyano-4-(4-éthylphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-cyano-4-(4-ethylphenyl)-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-, 1-methylethyl ester [ACD/Index Name]
acetic acid, 2-[[3-cyano-4-(4-ethylphenyl)-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-, 1-methylethyl ester
Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}acetate
Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate [ACD/IUPAC Name]
Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
Isopropyl-{[3-cyan-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[3-Cyano-4-(4-ethyl-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetic acid isopropyl ester
332051-85-1 [RN]
AC1MEGRH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11827121 [DBID]
BAS 00866284 [DBID]
MLS000100621 [DBID]
SMR000015477 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1365.11
ACD/KOC (pH 5.5): 6105.92
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1364.88
ACD/KOC (pH 7.4): 6104.88
Polar Surface Area: 104 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 293.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  17.79
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3776
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1749
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6434
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 13.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  4.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8163 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.307 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  6137
      Log Koc:  3.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.725  days   
  Kb Half-Life at pH 7:      67.248  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.307 (BCF = 20.26)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+009  hours   (8.413E+007 days)
    Half-Life from Model Lake : 2.203E+010  hours   (9.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00312         6.53         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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