ChemSpider 2D Image | Benzyl 1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylate | C20H22N2O2

Benzyl 1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylate

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID9089512

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

1,2-Dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
Benzyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-piperidine]-1'-carboxylic acid, 1,2-dihydro-, phenylmethyl ester [ACD/Index Name]
1'-(Benzyloxycarbonyl)spiro(indoline-3,4'-piperidine)
1`-cbz-spiro[indoline-3,4`-piperidine]
1’-cbz-spiro[indoline-3,4’-piperidine]
159635-46-8 [RN]
167484-18-6 [RN]
1'-benzyloxycarbonylspiro[indoline-3,4'-piperidine]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09644]
    • Safety:

      20/21/22 Novochemy [NC-09644]
      20/21/36/37/39 Novochemy [NC-09644]
      GHS07; GHS09 Novochemy [NC-09644]
      H304; H332; H403 Novochemy [NC-09644]
      P301+P310; P337+P313 Novochemy [NC-09644]
      R22 Novochemy [NC-09644]
      Warning Novochemy [NC-09644]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.3±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 345.42
ACD/KOC (pH 5.5): 2096.97
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.95
ACD/KOC (pH 7.4): 2816.58
Polar Surface Area: 42 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 260.6±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  1.182
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.398E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3840
   Biowin2 (Non-Linear Model)     :   0.0838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1149  (months      )
   Biowin4 (Primary Survey Model) :   3.3193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2637
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0241
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 15.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0997 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.081E+004
      Log Koc:  4.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.056E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.344E+008  years  
  Kb Half-Life at pH 7: 4.344E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.802 (BCF = 634.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+009  hours   (9.978E+007 days)
    Half-Life from Model Lake : 2.612E+010  hours   (1.089E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.94e-006       2.85         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr




                    

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