ChemSpider 2D Image | 1-Boc-5-Cyanoindole | C14H14N2O2

1-Boc-5-Cyanoindole

  • Molecular FormulaC14H14N2O2
  • Average mass242.273 Da
  • Monoisotopic mass242.105530 Da
  • ChemSpider ID5549066

More details:






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

1-Boc-5-Cyanoindole
1H-Indole-1-carboxylic acid, 5-cyano-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 5-cyano-1H-indole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-cyan-1H-indol-1-carboxylat [German] [ACD/IUPAC Name]
475102-10-4 [RN]
5-Cyano-1H-indole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 5-cyano-1H-indole-1-carboxylate
[475102-10-4] [RN]
tert-Butyl 5-cyanoindole-1-carboxylate
1-boc-5-cyano-1h-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04369373 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 386.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.5±25.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 70.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.36
    ACD/KOC (pH 5.5): 1665.85
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 222.36
    ACD/KOC (pH 7.4): 1665.85
    Polar Surface Area: 55 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 215.1±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) =  2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  367.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  129.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.59E-006  (Modified Grain method)
        Subcooled liquid VP: 5.06E-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):  57.68
           log Kow used: 2.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  49.522 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.19E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.537E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.80  (KowWin est)
      Log Kaw used:  -5.885  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.685
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7553
       Biowin2 (Non-Linear Model)     :   0.9234
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3693  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2795  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1730
       Biowin6 (MITI Non-Linear Model):   0.0401
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2140
     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):  0.00675 Pa (5.06E-005 mm Hg)
      Log Koa (Koawin est  ): 8.685
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000445 
           Octanol/air (Koa) model:  0.000119 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0158 
           Mackay model           :  0.0344 
           Octanol/air (Koa) model:  0.00942 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.6938 E-12 cm3/molecule-sec
          Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.635 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1478
          Log Koc:  3.170 
    
     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 = 1.455 (BCF = 28.54)
           log Kow used: 2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.857E+004  hours   (1190 days)
        Half-Life from Model Lake : 3.118E+005  hours   (1.299E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.31  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.20  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       0.152           9.27         1000       
       Water     16.4            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  0.243           8.1e+003     0          
         Persistence Time: 1.35e+003 hr
    
    
    
    
                        

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