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ChemSpider 2D Image | 2-Octadecyl-1H-indole-5-carboxylic acid | C27H43NO2

2-Octadecyl-1H-indole-5-carboxylic acid

  • Molecular FormulaC27H43NO2
  • Average mass413.636 Da
  • Monoisotopic mass413.329376 Da
  • ChemSpider ID117902

More details:

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

1H-Indole-5-carboxylic acid, 2-octadecyl- [ACD/Index Name]
2-Octadecyl-1H-indol-5-carbonsäure [German] [ACD/IUPAC Name]
2-Octadecyl-1H-indole-5-carboxylic acid [ACD/IUPAC Name]
Acide 2-octadécyl-1H-indole-5-carboxylique [French] [ACD/IUPAC Name]
2-n-octadecylindole-5-carboxylic acid
81364-78-5 [RN]
85923-84-8 [RN]

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

RP 54275 [DBID]
RP-54275 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 576.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.2±24.6 °C
    Index of Refraction: 1.540
    Molar Refractivity: 129.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 11.31
    ACD/LogD (pH 5.5): 9.64
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1271961.75
    ACD/LogD (pH 7.4): 8.01
    ACD/BCF (pH 7.4): 155181.95
    ACD/KOC (pH 7.4): 29442.04
    Polar Surface Area: 53 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 411.3±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) =  10.83
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  560.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.59E-012  (Modified Grain method)
        Subcooled liquid VP: 7.77E-010 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):  1.414e-006
           log Kow used: 10.83 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1365e-007 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.43E-009  atm-m3/mole
       Group Method:   9.09E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.382E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.83  (KowWin est)
      Log Kaw used:  -7.003  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.833
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8906
       Biowin2 (Non-Linear Model)     :   0.8785
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5964  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6267
       Biowin6 (MITI Non-Linear Model):   0.5687
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6167
     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):  1.04E-007 Pa (7.77E-010 mm Hg)
      Log Koa (Koawin est  ): 17.833
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  29 
           Octanol/air (Koa) model:  1.67E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.3416 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.174 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.896E+006
          Log Koc:  6.690 
     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 = 0.500 (BCF = 3.162)
           log Kow used: 10.83 (estimated)
     Volatilization from Water:
        Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:  1.31E+005  hours   (5458 days)
        Half-Life from Model Lake : 1.429E+006  hours   (5.955E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              94.04  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.26  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       0.0312          2.35         1000       
       Water     1.87            900          1000       
       Soil      29.4            1.8e+003     1000       
       Sediment  68.7            8.1e+003     0          
         Persistence Time: 3.19e+003 hr

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