ChemSpider 2D Image | Ethyl 4-({4-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | C24H35N3O6

Ethyl 4-({4-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC24H35N3O6
  • Average mass461.551 Da
  • Monoisotopic mass461.252594 Da
  • ChemSpider ID20389888

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-piperidinyl]carbonyl]-3,5-dimethyl-, ethyl ester [ACD/Index Name]
4-({4-[2-(1,4-Dioxa-8-azaspiro[4.5]déc-8-yl)-2-oxoéthyl]-1-pipéridinyl}carbonyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({4-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-4-({4-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
ethyl 4-({4-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]piperidin-1-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 703.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.4±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.80
ACD/KOC (pH 5.5): 356.52
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.80
ACD/KOC (pH 7.4): 356.52
Polar Surface Area: 101 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 361.0±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 5.13E-011 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):  13.39
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.896E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -17.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.1808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8318  (months      )
   Biowin4 (Primary Survey Model) :   3.5117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9084
 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):  6.84E-009 Pa (5.13E-011 mm Hg)
  Log Koa (Koawin est  ): 19.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  439 
       Octanol/air (Koa) model:  1.32E+007 
   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 = 155.4462 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  496.6
      Log Koc:  2.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+016  hours   (5.642E+014 days)
    Half-Life from Model Lake : 1.477E+017  hours   (6.154E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.8e-008        1.65         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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