ChemSpider 2D Image | {[5-acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydropyridin-2-yl]thio}acetic acid | C15H14N2O4S

{[5-acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydropyridin-2-yl]thio}acetic acid

  • Molecular FormulaC15H14N2O4S
  • Average mass318.348 Da
  • Monoisotopic mass318.067413 Da
  • ChemSpider ID4143115

More details:

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

{[5-Acetyl-3-cyan-4-(2-furyl)-6-methyl-1,4-dihydro-2-pyridinyl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[5-Acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydro-2-pyridinyl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[5-acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydropyridin-2-yl]thio}acetic acid
2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
851398-33-9 [RN]
Acetic acid, 2-[[5-acetyl-3-cyano-4-(2-furanyl)-1,4-dihydro-6-methyl-2-pyridinyl]thio]- [ACD/Index Name]
Acide {[5-acétyl-3-cyano-4-(2-furyl)-6-méthyl-1,4-dihydro-2-pyridinyl]sulfanyl}acétique [French] [ACD/IUPAC Name]
([5-Acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydropyridin-2-yl]thio)acetic acid
[[5-ACETYL-3-CYANO-4-(2-FURYL)-6-METHYL-1,4-DIHYDROPYRIDIN-2-YL]THIO]ACETIC ACID
MFCD00716508 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.7±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.00
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 227.4±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) =  -2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  1.164e+004
       log Kow used: -2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5555e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Allylic/Vinyl Nitriles-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.83  (KowWin est)
  Log Kaw used:  -13.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1910
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2340
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3074
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 10.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9068 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.020000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.374 Hrs
   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    :  98.64
      Log Koc:  1.994 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+012  hours   (7.066E+010 days)
    Half-Life from Model Lake :  1.85E+013  hours   (7.708E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.32e-005       0.603        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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