Found 2763 results

Search term: MF = 'C_{24}H_{28}N_{2}O_{4}S'
ChemSpider 2D Image | Propyl {[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-2-quinolinyl]sulfanyl}acetate | C24H28N2O4S

Propyl {[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-2-quinolinyl]sulfanyl}acetate

  • Molecular FormulaC24H28N2O4S
  • Average mass440.555 Da
  • Monoisotopic mass440.176971 Da
  • ChemSpider ID2412435

More details:

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

{[3-Cyano-4-(4-méthoxyphényl)-7,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-2-quinoléinyl]sulfanyl}acétate de propyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-cyano-1,4,5,6,7,8-hexahydro-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-quinolinyl]thio]-, propyl ester [ACD/Index Name]
Propyl {[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-2-quinolinyl]sulfanyl}acetate [ACD/IUPAC Name]
Propyl-{[3-cyan-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-2-chinolinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[3-Cyano-4-(4-methoxy-phenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinolin-2-ylsulfanyl]-acetic acid propyl ester
799799-82-9 [RN]
propyl {[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate
propyl 2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetate
propyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
propyl 2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate

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

BAS 11177222 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.8±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 120.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2775.57
    ACD/KOC (pH 5.5): 10147.21
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2775.57
    ACD/KOC (pH 7.4): 10147.21
    Polar Surface Area: 114 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 354.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.1001
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -15.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0289
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9181  (months      )
   Biowin4 (Primary Survey Model) :   3.2103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3472
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4040
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 20.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  3.82E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9497 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.359 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    :  3.122E+004
      Log Koc:  4.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.347E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.956  days   
  Kb Half-Life at pH 7:      59.564  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.883 (BCF = 763.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+014  hours   (7.286E+012 days)
    Half-Life from Model Lake : 1.908E+015  hours   (7.948E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       4.05e-008       10.7         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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