ChemSpider 2D Image | 4-(Ethoxycarbonyl)-1-{[(6S)-5-(ethoxycarbonyl)-6-(2-furyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]methyl}piperidinium | C20H28N3O6

4-(Ethoxycarbonyl)-1-{[(6S)-5-(ethoxycarbonyl)-6-(2-furyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]methyl}piperidinium

  • Molecular FormulaC20H28N3O6
  • Average mass406.452 Da
  • Monoisotopic mass406.197266 Da
  • ChemSpider ID7066126

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(Ethoxycarbonyl)-1-{[(6S)-5-(ethoxycarbonyl)-6-(2-furyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]methyl}piperidinium [ACD/IUPAC Name]
4-(Ethoxycarbonyl)-1-{[(6S)-5-(ethoxycarbonyl)-6-(2-furyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]methyl}piperidinium [German] [ACD/IUPAC Name]
4-(Éthoxycarbonyl)-1-{[(6S)-5-(éthoxycarbonyl)-6-(2-furyl)-2-oxo-1,2,3,6-tétrahydro-4-pyrimidinyl]méthyl}pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 4-(ethoxycarbonyl)-1-[[(6S)-5-(ethoxycarbonyl)-6-(2-furanyl)-1,2,3,6-tetrahydro-2-oxo-4-pyrimidinyl]methyl]- [ACD/Index Name]

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

ZINC07663592 [DBID]

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

Density:
Boiling Point: 512.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.88
Polar Surface Area: 111 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  99.2
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -16.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6976
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6700
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 18.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  4.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.1524 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.989 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5550
      Log Koc:  3.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.984E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.751  years  
  Kb Half-Life at pH 7:      27.509  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.613 (BCF = 4.098)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+015  hours   (7.546E+013 days)
    Half-Life from Model Lake : 1.976E+016  hours   (8.231E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       7.46e-010       0.233        1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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