ChemSpider 2D Image | N-Boc-indoline-7-carboxylic acid | C14H17NO4

N-Boc-indoline-7-carboxylic acid

  • Molecular FormulaC14H17NO4
  • Average mass263.289 Da
  • Monoisotopic mass263.115753 Da
  • ChemSpider ID16010921

More details:

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

1-(tert-Butoxycarbonyl)indoline-7-carboxylic acid
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-7-indolincarbonsäure [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-7-indolinecarboxylic acid [ACD/IUPAC Name]
143262-20-8 [RN]
1H-Indole-1,7-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
2,3-Dihydro-indole-1,7-dicarboxylic acid 1-tert-butyl ester
Acide 1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-7-indolinecarboxylique [French] [ACD/IUPAC Name]
MFCD04973983 [MDL number]
N-Boc-indoline-7-carboxylic acid
[143262-20-8] [RN]
More...

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

674605_ALDRICH [DBID]
681520_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 401.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 196.4±28.4 °C
Index of Refraction: 1.575
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 37.29
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 67 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 209.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.7414
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.8257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3199
   Biowin6 (MITI Non-Linear Model):   0.2172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0006
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  90.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8726 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.86
      Log Koc:  1.622 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.224E+007  hours   (3.843E+006 days)
    Half-Life from Model Lake : 1.006E+009  hours   (4.193E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       6.12e-005       19.9         1000       
   Water     7.15            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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