ChemSpider 2D Image | tert-butyl 6-aminoindoline-1-carboxylate | C13H18N2O2

tert-butyl 6-aminoindoline-1-carboxylate

  • Molecular FormulaC13H18N2O2
  • Average mass234.294 Da
  • Monoisotopic mass234.136826 Da
  • ChemSpider ID10691534

More details:

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

129488-00-2 [RN]
1H-Indole-1-carboxylic acid, 6-amino-2,3-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 6-amino-1-indolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-amino-1-indolincarboxylat [German] [ACD/IUPAC Name]
6-Amino-1-indolinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
6-AMINO-2,3-DIHYDRO-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
tert-butyl 6-aminoindoline-1-carboxylate
[129488-00-2] [RN]
1-Boc-2,3-dihydro-1H-indol-6-amine
1-Boc-6-amino-2,3-dihydroindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 374.9±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.6±27.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 42.45
    ACD/KOC (pH 5.5): 480.40
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.94
    ACD/KOC (pH 7.4): 587.74
    Polar Surface Area: 56 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 199.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  37.65
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3525
   Biowin2 (Non-Linear Model)     :   0.0861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2128  (months      )
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1285
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5428
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 11.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7514 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  758.3
      Log Koc:  2.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.972E+017  years  
  Kb Half-Life at pH 7: 1.972E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.901 (BCF = 79.54)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.979E+006  hours   (2.075E+005 days)
    Half-Life from Model Lake : 5.431E+007  hours   (2.263E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00086         1.24         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.609           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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