ChemSpider 2D Image | Isobutyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C28H27NO5S

Isobutyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC28H27NO5S
  • Average mass489.583 Da
  • Monoisotopic mass489.160980 Da
  • ChemSpider ID2190300

More details:

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

2-Méthyl-5-oxo-4-(4-oxo-4H-chromén-3-yl)-7-(2-thiényl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-4-(4-oxo-4H-1-benzopyran-3-yl)-7-(2-thienyl)-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Isobutyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-(2-thienyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Isobutyl-2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-thiophen-2-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid isobutyl ester
2-methylpropyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-methylpropyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate

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

A2948/0124169 [DBID]
BAS 04379270 [DBID]
EU-0010608 [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: 648.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.1±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1267.25
ACD/KOC (pH 5.5): 5789.31
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1267.27
ACD/KOC (pH 7.4): 5789.38
Polar Surface Area: 110 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 367.5±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.4537
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.365E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0427
   Biowin2 (Non-Linear Model)     :   0.9595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1040  (months      )
   Biowin4 (Primary Survey Model) :   3.3778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8226
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  8.99E+006 
   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 = 238.6050 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   101.806244 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.210 Min
   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    :  5.102E+004
      Log Koc:  4.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.615  years  
  Kb Half-Life at pH 7:     206.154  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.313 (BCF = 205.4)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+013  hours   (8.081E+011 days)
    Half-Life from Model Lake : 2.116E+014  hours   (8.815E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       3.47e-005       0.216        1000       
   Water     6.18            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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