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ChemSpider 2D Image | 2-[4-(Methoxycarbonyl)-1-piperidinyl]-2-oxoethyl 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate | C22H26N2O5

2-[4-(Methoxycarbonyl)-1-piperidinyl]-2-oxoethyl 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID5727501

More details:

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

1H-Carbazole-6-carboxylic acid, 2,3,4,9-tetrahydro-, 2-[4-(methoxycarbonyl)-1-piperidinyl]-2-oxoethyl ester [ACD/Index Name]
2,3,4,9-Tétrahydro-1H-carbazole-6-carboxylate de 2-[4-(méthoxycarbonyl)-1-pipéridinyl]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[4-(Methoxycarbonyl)-1-piperidinyl]-2-oxoethyl 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate [ACD/IUPAC Name]
2-[4-(Methoxycarbonyl)-1-piperidinyl]-2-oxoethyl-2,3,4,9-tetrahydro-1H-carbazol-6-carboxylat [German] [ACD/IUPAC Name]

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

ZINC04890122 [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: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.4±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 242.33
ACD/KOC (pH 5.5): 1771.58
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.33
ACD/KOC (pH 7.4): 1771.58
Polar Surface Area: 89 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 307.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  1.567
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.234E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -14.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2257
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7991  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4347
   Biowin6 (MITI Non-Linear Model):   0.2060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6522
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  6.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6330 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+004
      Log Koc:  4.423 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.466E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.745  days   
  Kb Half-Life at pH 7:       2.320  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.276 (BCF = 188.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+013  hours   (7.088E+011 days)
    Half-Life from Model Lake : 1.856E+014  hours   (7.733E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.71e-007       1.6          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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