ChemSpider 2D Image | Benzyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate | C16H21NO2

Benzyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID8643157

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylate de benzyle [French] [ACD/IUPAC Name]
1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aR,7aS)- [ACD/Index Name]
Benzyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Benzyl-(2S,3aR,7aS)-octahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
(2S, 3aR,7aS)-Benzyl octahydro -1H-indole-2-carboxylate
(2S, 3aR,7aS)-Benzyl octahydro -2-carboxylate-1H-indole
(2s, 3ar,7as)-benzyl octahydro-1h-indole-2-carboxylate
(2S,3aR,7aS)-Benzyl octahydro-1H-indole-2-carboxylate
(2s,3ar,7as)-benzyloctahydro-1h-indole-2-carboxylate
144540-71-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 376.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.4±23.2 °C
Index of Refraction: 1.540
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 3.81
ACD/KOC (pH 7.4): 24.87
Polar Surface Area: 38 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 235.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-006  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  369.1
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.07 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 :   6.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4390
   Biowin6 (MITI Non-Linear Model):   0.1781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4372
 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):  0.00873 Pa (6.55E-005 mm Hg)
  Log Koa (Koawin est  ): 8.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.00015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0786 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2125
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.849E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.755  years  
  Kb Half-Life at pH 7:      37.548  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.791 (BCF = 61.79)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+004  hours   (578.7 days)
    Half-Life from Model Lake : 1.516E+005  hours   (6318 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.211           2.57         1000       
   Water     23.5            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.609           3.24e+003    0          
     Persistence Time: 498 hr

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