ChemSpider 2D Image | 1-{[(3R,3aR,8aS,9aS)-5,8a-Dimethyl-2-oxo-2,3,3a,4,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-3-yl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium | C22H35N2O4

1-{[(3R,3aR,8aS,9aS)-5,8a-Dimethyl-2-oxo-2,3,3a,4,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-3-yl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium

  • Molecular FormulaC22H35N2O4
  • Average mass391.524 Da
  • Monoisotopic mass391.259125 Da
  • ChemSpider ID1391713

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-{[(3R,3aR,8aS,9aS)-5,8a-Dimethyl-2-oxo-2,3,3a,4,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-3-yl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium [ACD/IUPAC Name]
1-{[(3R,3aR,8aS,9aS)-5,8a-Dimethyl-2-oxo-2,3,3a,4,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-3-yl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-{[(3R,3aR,8aS,9aS)-5,8a-Diméthyl-2-oxo-2,3,3a,4,6,7,8,8a,9,9a-décahydronaphto[2,3-b]furan-3-yl]méthyl}-4-(éthoxycarbonyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[[(3R,3aR,8aS,9aS)-2,3,3a,4,6,7,8,8a,9,9a-decahydro-5,8a-dimethyl-2-oxonaphtho[2,3-b]furan-3-yl]methyl]-4-(ethoxycarbonyl)- [ACD/Index Name]

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

ZINC02108479 [DBID]

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

Density:
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 55.33
ACD/KOC (pH 5.5): 371.00
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 309.27
ACD/KOC (pH 7.4): 2073.58
Polar Surface Area: 60 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-010  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  94.16
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.745 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 :   5.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4262
   Biowin2 (Non-Linear Model)     :   0.1988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9627  (months      )
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5497
 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):  7.11E-006 Pa (5.33E-008 mm Hg)
  Log Koa (Koawin est  ): 13.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.3731 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.1E+004
      Log Koc:  4.491 

 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 = 1.625 (BCF = 42.18)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+009  hours   (8.749E+007 days)
    Half-Life from Model Lake : 2.291E+010  hours   (9.545E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       6.57e-005       0.239        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.28            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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