ChemSpider 2D Image | MFCD02607752 | C25H27N3O2S

MFCD02607752

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID2588724

More details:

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

2,7,7-Trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2,7,7-Triméthyl-4-[4-(méthylsulfanyl)phényl]-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
3-Quinolinecarboxamide, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-N-2-pyridinyl- [ACD/Index Name]
MFCD02607752
(4S)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
2,7,7-Trimethyl-4-(4-methylsulfanyl-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid pyridin-2-ylamide
2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-N-(pyridin-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-N-pyridin-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40734113 [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: 659.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.4±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 124.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1026.09
    ACD/KOC (pH 5.5): 4965.82
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1034.36
    ACD/KOC (pH 7.4): 5005.86
    Polar Surface Area: 96 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 342.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  0.3938
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -18.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6281
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1689
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0427
 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-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 22.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  1.69E+010 
   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 = 174.2037 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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    :  2.52E+005
      Log Koc:  5.401 

 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 = 2.619 (BCF = 416.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+017  hours   (7.006E+015 days)
    Half-Life from Model Lake : 1.834E+018  hours   (7.643E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       1.92e-009       0.822        1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

    Click to predict properties on the Chemicalize site


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