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ChemSpider 2D Image | N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-trimethoxybenzamide | C20H22N2O5

N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-trimethoxybenzamide

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID858121

More details:

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

Benzamide, N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-trimethoxy- [ACD/Index Name]
N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(1-Acétyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
670230-20-3 [RN]
AC1LKGDD
AGN-PC-0JZ1TZ
CHEMBL1363043
HMS1598N02
MFCD03195950
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41004737 [DBID]
ZINC00643251 [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: 552.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.6±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 25.11
    ACD/KOC (pH 5.5): 349.60
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 25.11
    ACD/KOC (pH 7.4): 349.67
    Polar Surface Area: 77 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 291.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  208.6
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -12.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4419
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0230  (months      )
   Biowin4 (Primary Survey Model) :   3.8870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4559
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8029
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  49.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9493 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 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    :  2113
      Log Koc:  3.325 

 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 = 0.516 (BCF = 3.283)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+011  hours   (1.025E+010 days)
    Half-Life from Model Lake : 2.684E+012  hours   (1.118E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       5.55e-005       2.36         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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