ChemSpider 2D Image | 3-Acetyl-1,2-dimethyl-1H-indol-5-yl 4-nitrobenzoate | C19H16N2O5

3-Acetyl-1,2-dimethyl-1H-indol-5-yl 4-nitrobenzoate

  • Molecular FormulaC19H16N2O5
  • Average mass352.341 Da
  • Monoisotopic mass352.105927 Da
  • ChemSpider ID900411

More details:

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

3-Acetyl-1,2-dimethyl-1H-indol-5-yl 4-nitrobenzoate [ACD/IUPAC Name]
3-Acetyl-1,2-dimethyl-1H-indol-5-yl-4-nitrobenzoat [German] [ACD/IUPAC Name]
4-Nitrobenzoate de 3-acétyl-1,2-diméthyl-1H-indol-5-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[1,2-dimethyl-5-[(4-nitrobenzoyl)oxy]-1H-indol-3-yl]- [ACD/Index Name]
(3-acetyl-1,2-dimethylindol-5-yl) 4-nitrobenzoate
342396-77-4 [RN]
AC1LKTZN
AGN-PC-0JZU8T
CHEMBL1495265
HMS2615I08
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36501027 [DBID]
ZINC00727453 [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: 581.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.2±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1213.24
    ACD/KOC (pH 5.5): 5611.63
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1213.24
    ACD/KOC (pH 7.4): 5611.63
    Polar Surface Area: 94 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 267.4±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-010  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  1.692
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5104
   Biowin2 (Non-Linear Model)     :   0.4256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0376
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7969
 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):  4.96E-006 Pa (3.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.605 
       Octanol/air (Koa) model:  84.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.1608 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9337
      Log Koc:  3.970 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.773E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.859  hours  
  Kb Half-Life at pH 7:       4.525  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.309 (BCF = 20.36)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+009  hours   (1.283E+008 days)
    Half-Life from Model Lake : 3.358E+010  hours   (1.399E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       8.91e-005       1.72         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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