ChemSpider 2D Image | (2R,3aS,7aS)-1-[(2S)-2-{[(2R)-1-Ethoxy-1-oxo-2-pentanyl]ammonio}propanoyl]octahydro-1H-indole-2-carboxylate | C19H32N2O5

(2R,3aS,7aS)-1-[(2S)-2-{[(2R)-1-Ethoxy-1-oxo-2-pentanyl]ammonio}propanoyl]octahydro-1H-indole-2-carboxylate

  • Molecular FormulaC19H32N2O5
  • Average mass368.468 Da
  • Monoisotopic mass368.231110 Da
  • ChemSpider ID10121076
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,3aS,7aS)-1-[(2S)-2-{[(2R)-1-Ethoxy-1-oxo-2-pentanyl]ammonio}propanoyl]octahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
(2R,3aS,7aS)-1-[(2S)-2-{[(2R)-1-Ethoxy-1-oxo-2-pentanyl]ammonio}propanoyl]octahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
(2R,3aS,7aS)-1-[(2S)-2-{[(2R)-1-Éthoxy-1-oxo-2-pentanyl]ammonio}propanoyl]octahydro-1H-indole-2-carboxylate [French] [ACD/IUPAC Name]
145513-45-7 [RN]
1H-Indole-1-ethanaminium, 2-carboxy-N-[(1R)-1-(ethoxycarbonyl)butyl]octahydro-α-methyl-β-oxo-, inner salt, (αS,2R,3aS,7aS)- [ACD/Index Name]
(2R,3aS,7aS)-1-[(2S)-2-[[(1R)-1-carbethoxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
(2R,3aS,7aS)-1-[(2S)-2-[[(1R)-1-ethoxycarbonylbutyl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
(2R,3aS,7aS)-1-[(2S)-2-[[(1R)-1-ethoxycarbonylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

985WZS0TY0 [DBID]
990Q33MF6L [DBID]
UNII:985WZS0TY0 [DBID]
UNII:990Q33MF6L [DBID]
UNII-985WZS0TY0 [DBID]
UNII-990Q33MF6L [DBID]
ZINC08428189 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 537.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 278.8±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.83
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-012  (Modified Grain method)
    Subcooled liquid VP: 8.79E-009 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):  29.28
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36133 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 :   7.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.306E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1830
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8599  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.1204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1700
 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):  1.17E-006 Pa (8.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1167 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  705.9
      Log Koc:  2.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+011  hours   (6.235E+009 days)
    Half-Life from Model Lake : 1.633E+012  hours   (6.802E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.31e-005       2.05         1000       
   Water     18.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 758 hr




                    

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