ChemSpider 2D Image | N-Boc-indoline-7-carboxaldehyde | C14H17NO3

N-Boc-indoline-7-carboxaldehyde

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID1222621

More details:

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

1-(tert-Butoxycarbonyl)indoline-7-carboxaldehyde
174539-67-4 [RN]
1-BOC-2,3-DIHYDRO-7-INDOLECARBALDEHYDE
1H-Indole-1-carboxylic acid, 7-formyl-2,3-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 7-formyl-1-indolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-7-formyl-1-indolincarboxylat [German] [ACD/IUPAC Name]
7-Formyl-1-indolinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD02187200 [MDL number]
N-Boc-indoline-7-carboxaldehyde
tert-butyl 7-formylindoline-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

681911_ALDRICH [DBID]
ZINC01394483 [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: 364.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.2±27.6 °C
Index of Refraction: 1.576
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.14
ACD/KOC (pH 5.5): 1014.04
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.14
ACD/KOC (pH 7.4): 1014.04
Polar Surface Area: 47 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 208.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  9.183
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.000E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8647
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4019
   Biowin6 (MITI Non-Linear Model):   0.3725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1424
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 11.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.0484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6109 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.38
      Log Koc:  1.975 

 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 = 2.389 (BCF = 244.9)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.25E+005  hours   (3.021E+004 days)
    Half-Life from Model Lake : 7.909E+006  hours   (3.295E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00895         8.97         1000       
   Water     11.1            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.68            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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