ChemSpider 2D Image | 2-{[3-Cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}-N-(2-phenylethyl)acetamide | C29H29N3O3S

2-{[3-Cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}-N-(2-phenylethyl)acetamide

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID852702

More details:

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

2-{[3-Cyan-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-chinolinyl]sulfanyl}-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-méthoxyphényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-2-quinoléinyl]sulfanyl}-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
Acetamide, 2-[[3-cyano-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-quinolinyl]thio]-N-(2-phenylethyl)- [ACD/Index Name]
2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl)thio)-N-phenethylacetamide
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
667913-29-3 [RN]
HSAUKGGCQIRTKS-UHFFFAOYSA-N

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

AQ-750/41791780 [DBID]
ZINC00630301 [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: 741.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.2±3.0 kJ/mol
    Flash Point: 402.4±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 141.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5207.67
    ACD/KOC (pH 5.5): 15920.85
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5207.67
    ACD/KOC (pH 7.4): 15920.83
    Polar Surface Area: 117 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 391.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-017  (Modified Grain method)
    Subcooled liquid VP: 7.57E-014 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):  0.007742
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -18.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0376
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4691
 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):  1.01E-011 Pa (7.57E-014 mm Hg)
  Log Koa (Koawin est  ): 23.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+005 
       Octanol/air (Koa) model:  2.26E+011 
   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 = 112.2097 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.242500 E-17 cm3/molecule-sec
      Half-Life =     0.922 Days (at 7E11 mol/cm3)
      Half-Life =     22.136 Hrs
   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    :  1.26E+006
      Log Koc:  6.101 

 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 = 3.541 (BCF = 3474)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+017  hours   (6.341E+015 days)
    Half-Life from Model Lake :  1.66E+018  hours   (6.917E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       3.02e-007       2.07         1000       
   Water     1.95            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  27.4            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

    Click to predict properties on the Chemicalize site


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