ChemSpider 2D Image | tert-Butyl 7-methyl-1H-indole-1-carboxylate | C14H17NO2

tert-Butyl 7-methyl-1H-indole-1-carboxylate

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID10620951

More details:






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

1H-Indole-1-carboxylic acid, 7-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 7-methyl-1H-indole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-7-methyl-1H-indol-1-carboxylat [German] [ACD/IUPAC Name]
442910-62-5 [RN]
7-Méthyl-1H-indole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 7-methyl-1H-indole-1-carboxylate
[442910-62-5] [RN]
1-BOC-7-methylindole
7-Methyl-1H-indole N-BOC protected
7-Methyl-1H-indole, N-BOC protected
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23016]
    • Safety:

      20/21/22 Novochemy [NC-23016]
      20/21/36/37/39 Novochemy [NC-23016]
      GHS07; GHS09 Novochemy [NC-23016]
      H332; H403 Novochemy [NC-23016]
      Irritant SynQuest 4H51-1-1V
      P301+P310; P337+P313 Novochemy [NC-23016]
      Warning Novochemy [NC-23016]
      Xn Novochemy [NC-23016]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 157.8±25.9 °C
Index of Refraction: 1.537
Molar Refractivity: 68.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 328.99
ACD/KOC (pH 5.5): 2204.97
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 328.99
ACD/KOC (pH 7.4): 2204.97
Polar Surface Area: 31 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 217.4±7.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000357 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):  17.04
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5082
   Biowin2 (Non-Linear Model)     :   0.1944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1754
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5858
 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):  0.0476 Pa (0.000357 mm Hg)
  Log Koa (Koawin est  ): 7.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00227 
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.000831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6378 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4120
      Log Koc:  3.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.226 (BCF = 168.1)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      246.2  hours   (10.26 days)
    Half-Life from Model Lake :       2813  hours   (117.2 days)

 Removal In Wastewater Treatment:
    Total removal:              21.98  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.56  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0577          1.28         1000       
   Water     17.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.55            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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