ChemSpider 2D Image | Methyl 4-((5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)piperidine-1-carboxylate | C19H25NO5

Methyl 4-((5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)piperidine-1-carboxylate

  • Molecular FormulaC19H25NO5
  • Average mass347.405 Da
  • Monoisotopic mass347.173279 Da
  • ChemSpider ID9253691

More details:

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

192701-59-0 [RN]
1-Piperidinecarboxylic acid, 4-[(2,3-dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)methyl]-, methyl ester [ACD/Index Name]
4-[(5,6-Diméthoxy-1-oxo-2,3-dihydro-1H-indén-2-yl)méthyl]-1-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-((5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)piperidine-1-carboxylate
Methyl 4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-1-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
MFCD12974217 [MDL number]
[192701-59-0] [RN]
METHYL 4-[(5,6-DIMETHOXY-1-OXO-2,3-DIHYDROINDEN-2-YL)METHYL]PIPERIDINE-1-CARBOXYLATE
Methyl4-((5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)piperidine-1-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.31
ACD/KOC (pH 5.5): 1002.02
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.31
ACD/KOC (pH 7.4): 1002.02
Polar Surface Area: 65 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 291.8±3.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.19E-007 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):  6.819
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -11.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9870
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1711  (months      )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1263
 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):  0.000109 Pa (8.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0357 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1707
      Log Koc:  3.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.141 (BCF = 13.85)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.387E+010  hours   (5.778E+008 days)
    Half-Life from Model Lake : 1.513E+011  hours   (6.303E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       8.91e-007       3.25         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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