ChemSpider 2D Image | Tetrahydro-2-furanylmethyl 4-(4-biphenylyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C28H29NO4

Tetrahydro-2-furanylmethyl 4-(4-biphenylyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC28H29NO4
  • Average mass443.534 Da
  • Monoisotopic mass443.209656 Da
  • ChemSpider ID2144651

More details:






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

3-Quinolinecarboxylic acid, 4-[1,1'-biphenyl]-4-yl-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
4-(4-Biphénylyl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl 4-(4-biphenylyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl-4-(4-biphenylyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
(tetrahydrofuran-2-yl)methyl 4-([1,1'-biphenyl]-4-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
298688-27-4 [RN]
4-Biphenyl-4-yl-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid tetrahydro-furan-2-ylmethyl ester
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
tetrahydro-2-furanylmethyl 4-[1,1'-biphenyl]-4-yl-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
More...

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

A2159/0090707 [DBID]
AG-205/13358156 [DBID]
BAS 01404095 [DBID]
EU-0070839 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 652.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.6±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1319.79
ACD/KOC (pH 5.5): 5960.06
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1319.85
ACD/KOC (pH 7.4): 5960.33
Polar Surface Area: 65 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 354.4±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.42E-010 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):  0.8507
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -13.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.5971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9202
 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):  1.89E-008 Pa (1.42E-010 mm Hg)
  Log Koa (Koawin est  ): 18.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  158 
       Octanol/air (Koa) model:  1.8E+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 = 182.7896 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  6.535E+004
      Log Koc:  4.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.170 (BCF = 1479)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+012  hours   (1.435E+011 days)
    Half-Life from Model Lake : 3.757E+013  hours   (1.566E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       2.32e-005       0.677        1000       
   Water     7.99            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 2.27e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement