ChemSpider 2D Image | 4,5,6-Trimethoxy-N-(3-methoxypropyl)-1H-indole-2-carboxamide | C16H22N2O5

4,5,6-Trimethoxy-N-(3-methoxypropyl)-1H-indole-2-carboxamide

  • Molecular FormulaC16H22N2O5
  • Average mass322.356 Da
  • Monoisotopic mass322.152863 Da
  • ChemSpider ID4082980

More details:

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

1H-Indole-2-carboxamide, 4,5,6-trimethoxy-N-(3-methoxypropyl)- [ACD/Index Name]
4,5,6-Trimethoxy-N-(3-methoxypropyl)-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
4,5,6-Trimethoxy-N-(3-methoxypropyl)-1H-indole-2-carboxamide [ACD/IUPAC Name]
4,5,6-Triméthoxy-N-(3-méthoxypropyl)-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
903210-75-3 [RN]

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

ZINC05350550 [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: 556.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.6±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 8.98
    ACD/KOC (pH 5.5): 167.51
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 8.98
    ACD/KOC (pH 7.4): 167.51
    Polar Surface Area: 82 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 270.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  363.3
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -15.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2495  (months      )
   Biowin4 (Primary Survey Model) :   3.8097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6332
   Biowin6 (MITI Non-Linear Model):   0.3948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1138
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 17.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  7.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5572 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.6
      Log Koc:  2.680 

 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 = 0.560 (BCF = 3.63)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+014  hours   (1.284E+013 days)
    Half-Life from Model Lake : 3.363E+015  hours   (1.401E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2e-009          1.14         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement