ChemSpider 2D Image | 1-Boc-3-Formyl-6-methoxyindole | C15H17NO4

1-Boc-3-Formyl-6-methoxyindole

  • Molecular FormulaC15H17NO4
  • Average mass275.300 Da
  • Monoisotopic mass275.115753 Da
  • ChemSpider ID10180428

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

1-Boc-3-Formyl-6-methoxyindole
1H-Indole-1-carboxylic acid, 3-formyl-6-methoxy-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-formyl-6-methoxy-1H-indole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-formyl-6-methoxy-1H-indol-1-carboxylat [German] [ACD/IUPAC Name]
3-Formyl-6-méthoxy-1H-indole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
847448-73-1 [RN]
tert-Butyl 3-formyl-6-methoxy-1H-indole-1-carboxylate
[847448-73-1] [RN]
1H-INDOLE-1-CARBOXYLIC ACID,3-FORMYL-6-METHOXY-,1,1-DIMETHYLETHYL ESTER
39071-71-1 [RN]
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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: 415.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.1±29.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 74.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.24
    ACD/KOC (pH 5.5): 824.48
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.24
    ACD/KOC (pH 7.4): 824.48
    Polar Surface Area: 58 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 237.3±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) =  3.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  385.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  142.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
        Subcooled liquid VP: 1.88E-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):  42.33
           log Kow used: 3.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  252.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.87E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.035E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.05  (KowWin est)
      Log Kaw used:  -7.701  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.751
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8491
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5709  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6019
       Biowin6 (MITI Non-Linear Model):   0.4017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1024
     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):  0.00251 Pa (1.88E-005 mm Hg)
      Log Koa (Koawin est  ): 10.751
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0012 
           Octanol/air (Koa) model:  0.0138 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0414 
           Mackay model           :  0.0874 
           Octanol/air (Koa) model:  0.525 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 212.6069 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.604 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  357.5
          Log Koc:  2.553 
    
     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 = 1.649 (BCF = 44.54)
           log Kow used: 3.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.995E+006  hours   (8.312E+004 days)
        Half-Life from Model Lake : 2.176E+007  hours   (9.067E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.14  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.01  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       0.00365         1.21         1000       
       Water     13.1            900          1000       
       Soil      86.6            1.8e+003     1000       
       Sediment  0.334           8.1e+003     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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