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Search term: MF = 'C_{21}H_{23}NO_{6}'
ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxo-3-piperidinecarboxylic acid | C21H23NO6

2-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxo-3-piperidinecarboxylic acid

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID3532537

More details:

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

2-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxo-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxo-3-piperidinecarboxylic acid [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
2-(3,4-Dimethoxy-phenyl)-1-(4-methoxy-phenyl)-6-oxo-piperidine-3-carboxylic acid
3-Piperidinecarboxylic acid, 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxo- [ACD/Index Name]
851721-84-1 [RN]
Acide 2-(3,4-diméthoxyphényl)-1-(4-méthoxyphényl)-6-oxo-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
2-(3,4-dimethoxyphenyl)-6-keto-1-(4-methoxyphenyl)nipecotic acid
MFCD03449229 [MDL number]

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

EU-0020636 [DBID]
MLS000572098 [DBID]
SMR000151106 [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: 650.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.81
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 306.6±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  38.01
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.465 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.978E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2426
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4835  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5599
   Biowin6 (MITI Non-Linear Model):   0.2484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0852
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7153 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.422E+013  hours   (3.926E+012 days)
    Half-Life from Model Lake : 1.028E+015  hours   (4.283E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.4e-007        3.39         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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