ChemSpider 2D Image | (2S,3aS,7aS)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}octahydro-1H-indole-2-carboxylic acid | C14H23NO4

(2S,3aS,7aS)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}octahydro-1H-indole-2-carboxylic acid

  • Molecular FormulaC14H23NO4
  • Average mass269.337 Da
  • Monoisotopic mass269.162720 Da
  • ChemSpider ID2036758
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3aS,7aS)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}octahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aS,7aS)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
1H-Indole-1,2-dicarboxylic acid, octahydro-, 1-(1,1-dimethylethyl) ester, (2S,3aS,7aS)- [ACD/Index Name]
Acide (2S,3aS,7aS)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}octahydro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
(2S,3aS,7aS)-1-(tert-butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
(2S,3aS,7aS)-1-[(tert-butoxy)carbonyl]-octahydro-1H-indole-2-carboxylic acid
(2S.3aS.7aS)-1-(t-Butoxycarbonyl)-2.3.3a.4.5.6.7.7a-octahydroindole-2-carboxylic acid
109523-13-9 [RN]
1452-16-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 400.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 196.2±24.0 °C
Index of Refraction: 1.513
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 3.55
ACD/KOC (pH 5.5): 32.74
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 231.2±3.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-006  (Modified Grain method)
    Subcooled liquid VP: 5.04E-005 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):  95.08
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  917.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -8.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5876
   Biowin2 (Non-Linear Model)     :   0.2918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.0798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0318
 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):  0.00672 Pa (5.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2673 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.2
      Log Koc:  2.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.463E-027  L/mol-sec
  Kb Half-Life at pH 8: 1.501E+025  years  
  Kb Half-Life at pH 7: 1.501E+026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+007  hours   (5.679E+005 days)
    Half-Life from Model Lake : 1.487E+008  hours   (6.195E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.000543        7.28         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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