ChemSpider 2D Image | NSC 92530 | C17H15NO4

NSC 92530

  • Molecular FormulaC17H15NO4
  • Average mass297.305 Da
  • Monoisotopic mass297.100098 Da
  • ChemSpider ID228918

More details:

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

1H-Indole-2-carboxylic acid, 5-methoxy-6-(phenylmethoxy)- [ACD/Index Name]
1H-Indole-2-carboxylicacid, 5-methoxy-6-(phenylmethoxy)-
2495-92-3 [RN]
6-(Benzyloxy)-5-methoxy-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
6-(Benzyloxy)-5-methoxy-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
6-Benzyloxy-5-methoxy-2-carboxyindole
Acide 6-(benzyloxy)-5-méthoxy-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
MFCD00055977 [MDL number]
NSC 92530
2510-30-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B1251_SIGMA [DBID]
NSC92530 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 542.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 282.0±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 16.42
    ACD/KOC (pH 5.5): 118.84
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.87
    Polar Surface Area: 72 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 223.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-010  (Modified Grain method)
    Subcooled liquid VP: 7.29E-008 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):  19.77
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82556 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 :   5.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1748
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6055
   Biowin6 (MITI Non-Linear Model):   0.4722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8255
 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):  9.72E-006 Pa (7.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8921 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1815
      Log Koc:  3.259 

 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: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+011  hours   (8.346E+009 days)
    Half-Life from Model Lake : 2.185E+012  hours   (9.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       6.59e-007       1.21         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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