ChemSpider 2D Image | 4-(Ethoxycarbonyl)-1-{(2R)-1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}piperazin-1-ium | C19H30N3O5

4-(Ethoxycarbonyl)-1-{(2R)-1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}piperazin-1-ium

  • Molecular FormulaC19H30N3O5
  • Average mass380.458 Da
  • Monoisotopic mass380.217987 Da
  • ChemSpider ID6779878
  • 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-{(2R)-1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}piperazin-1-ium [ACD/IUPAC Name]
4-(Ethoxycarbonyl)-1-{(2R)-1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}piperazin-1-ium [German] [ACD/IUPAC Name]
4-(Éthoxycarbonyl)-1-{(2R)-1-[4-(éthoxycarbonyl)-3,5-diméthyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-(ethoxycarbonyl)-1-[(1R)-2-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-methyl-2-oxoethyl]- [ACD/Index Name]

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

ZINC07387100 [DBID]

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

Density:
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 108.61
ACD/KOC (pH 5.5): 924.80
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.19
ACD/KOC (pH 7.4): 1202.16
Polar Surface Area: 93 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  180.6
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -15.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7315
   Biowin2 (Non-Linear Model)     :   0.7663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0350
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 18.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  7.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9123 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1709
      Log Koc:  3.233 

 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 = 0.592 (BCF = 3.904)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+014  hours   (1.044E+013 days)
    Half-Life from Model Lake : 2.734E+015  hours   (1.139E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.18e-010       1.46         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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