ChemSpider 2D Image | 2-Phenoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H25NO6

2-Phenoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID2141664

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

2-Phenoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Phenoxyethyl-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, 2-phenoxyethyl ester [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
2-phenoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-phenoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
2-phenoxyethyl 4-(2H-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-phenoxyethyl 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
2-phenoxyethyl 4-(benzo[d][1,3]dioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
313244-70-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12102801 [DBID]
BAS 00915321 [DBID]
EU-0070032 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.2±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 629.24
ACD/KOC (pH 5.5): 3507.42
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 629.27
ACD/KOC (pH 7.4): 3507.60
Polar Surface Area: 83 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 333.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  63.03
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4346
   Biowin2 (Non-Linear Model)     :   0.1946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3240
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4909
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 15.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  1.18E+003 
   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 = 455.8557 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.894 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.683748 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.782 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    :  603.5
      Log Koc:  2.781 

 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 = 1.462 (BCF = 28.95)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.776E+011  hours   (1.573E+010 days)
    Half-Life from Model Lake : 4.119E+012  hours   (1.716E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000118        0.346        1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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