ChemSpider 2D Image | 2-Methoxyethyl 5-cyano-4-(2-furyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methylnicotinate | C24H23N3O6S

2-Methoxyethyl 5-cyano-4-(2-furyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methylnicotinate

  • Molecular FormulaC24H23N3O6S
  • Average mass481.521 Da
  • Monoisotopic mass481.130768 Da
  • ChemSpider ID575408

More details:

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

2-Methoxyethyl 5-cyano-4-(2-furyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methylnicotinate [ACD/IUPAC Name]
2-Methoxyethyl-5-cyan-4-(2-furyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methylnicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 5-cyano-4-(2-furanyl)-6-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
5-Cyano-4-(2-furyl)-6-({2-[(4-méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-2-méthylnicotinate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-2-methylnicotinate
2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methylpyridine-3-carboxylate
799806-80-7 [RN]

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

MLS000077781 [DBID]
SMR000042213 [DBID]
ZINC02225751 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 664.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 355.9±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 125.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 466.49
    ACD/KOC (pH 5.5): 2831.10
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 466.50
    ACD/KOC (pH 7.4): 2831.16
    Polar Surface Area: 149 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 356.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-016  (Modified Grain method)
    Subcooled liquid VP: 8.49E-013 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):  1.408
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -18.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8943
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7829  (months      )
   Biowin4 (Primary Survey Model) :   3.5023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2329
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1191
 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):  1.13E-010 Pa (8.49E-013 mm Hg)
  Log Koa (Koawin est  ): 21.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+004 
       Octanol/air (Koa) model:  1.85E+009 
   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 =  79.8105 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7206
      Log Koc:  3.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.608 (BCF = 40.53)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.965E+017  hours   (1.652E+016 days)
    Half-Life from Model Lake : 4.326E+018  hours   (1.802E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       3.76e-008       3.22         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement