ChemSpider 2D Image | 1'-{2-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]propanoyl}spiro[bicyclo[2.2.2]octane-2,3'-pyrrolidine]-5'-carboxylic acid | C27H38N2O5

1'-{2-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]propanoyl}spiro[bicyclo[2.2.2]octane-2,3'-pyrrolidine]-5'-carboxylic acid

  • Molecular FormulaC27H38N2O5
  • Average mass470.601 Da
  • Monoisotopic mass470.278076 Da
  • ChemSpider ID115310

More details:

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

1'-{2-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]propanoyl}spiro[bicyclo[2.2.2]octane-2,3'-pyrrolidine]-5'-carboxylic acid [ACD/IUPAC Name]
(3'S-(1'(R*(R*)),3'α,5'β))-1'-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)spiro(bicyclo(2.2.2)octane-2,3'-pyrrolidine)-5'-carboxylic acid
93231-79-9 [RN]
Spiro(bicyclo(2.2.2)octane-2,3'-pyrrolidine)-5'-carboxylic acid, 1'-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, (3'S-(1'(R*(R*)),3'α,5'β))-

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

Hoe 288 [DBID]
Hoe-288 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 663.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.8±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 33.58
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 96 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 387.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-015  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.05282
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.027E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -13.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1332
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0715
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 18.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  1.46E+006 
   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 = 131.4302 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.623E+004
      Log Koc:  4.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.697E+012  hours   (1.124E+011 days)
    Half-Life from Model Lake : 2.942E+013  hours   (1.226E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000353        1.95         1000       
   Water     7.86            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  20.5            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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