ChemSpider 2D Image | MFCD02607189 | C28H27N3O2S

MFCD02607189

  • Molecular FormulaC28H27N3O2S
  • Average mass469.598 Da
  • Monoisotopic mass469.182404 Da
  • ChemSpider ID4193273

More details:

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

2-Methyl-N-(5-methyl-2-pyridinyl)-4-(3-methyl-2-thienyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2-Méthyl-N-(5-méthyl-2-pyridinyl)-4-(3-méthyl-2-thiényl)-5-oxo-7-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-Methyl-N-(5-methyl-2-pyridinyl)-4-(3-methyl-2-thienyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
3-Quinolinecarboxamide, 1,4,5,6,7,8-hexahydro-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methyl-2-thienyl)-5-oxo-7-phenyl- [ACD/Index Name]
MFCD02607189
2-Methyl-4-(3-methyl-thiophen-2-yl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid (5-methyl-pyridin-2-yl)-amide
2-methyl-N-(5-methylpyridin-2-yl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
2-methyl-N-(5-methylpyridin-2-yl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
445016-34-2 [RN]
N-(5-methyl(2-pyridyl))[2-methyl-4-(3-methyl(2-thienyl))-5-oxo-7-phenyl(3-1,4,6,7,8-pentahydroquinolyl)]carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 382.3±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 134.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2437.50
    ACD/KOC (pH 5.5): 9195.61
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2484.29
    ACD/KOC (pH 7.4): 9372.15
    Polar Surface Area: 99 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 61.7±5.0 dyne/cm
    Molar Volume: 361.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-016  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.02803
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -18.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0870
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6176  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2553
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2673
 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):  6.2E-011 Pa (4.65E-013 mm Hg)
  Log Koa (Koawin est  ): 23.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+004 
       Octanol/air (Koa) model:  1.95E+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 = 203.6522 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.858E+006
      Log Koc:  6.269 

 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 = 3.449 (BCF = 2810)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+017  hours   (7.011E+015 days)
    Half-Life from Model Lake : 1.836E+018  hours   (7.649E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       4.12e-008       0.751        1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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