ChemSpider 2D Image | 5-Methyl 2-pentyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate | C18H25NO5

5-Methyl 2-pentyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate

  • Molecular FormulaC18H25NO5
  • Average mass335.395 Da
  • Monoisotopic mass335.173279 Da
  • ChemSpider ID2496073

More details:

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

1H-Indole-2,5-dicarboxylic acid, 4,5,6,7-tetrahydro-3,6-dimethyl-4-oxo-, 5-methyl 2-pentyl ester [ACD/Index Name]
3,6-Diméthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2,5-dicarboxylate de 5-méthyle et de 2-pentyle [French] [ACD/IUPAC Name]
5-Methyl 2-pentyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate [ACD/IUPAC Name]
5-Methyl-2-pentyl-3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2,5-dicarboxylat [German] [ACD/IUPAC Name]
3,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylic acid 5-methyl ester 2-pentyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD06754232
pentyl 5-(methoxycarbonyl)-3,6-dimethyl-4-oxo-5,6,7-trihydroindole-2-carboxylate

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

MLS000090910 [DBID]
SMR000025513 [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: 503.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±30.1 °C
    Index of Refraction: 1.524
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 854.95
    ACD/KOC (pH 5.5): 4367.66
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 854.19
    ACD/KOC (pH 7.4): 4363.78
    Polar Surface Area: 85 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 288.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  5.076
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.729E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -10.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1608
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9315  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7291
   Biowin6 (MITI Non-Linear Model):   0.5668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0792
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 14.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  42.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5433 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.9
      Log Koc:  2.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.207E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.101  days   
  Kb Half-Life at pH 7:       6.847  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.322 (BCF = 20.99)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+009  hours   (5.997E+007 days)
    Half-Life from Model Lake :  1.57E+010  hours   (6.542E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       2.07e-005       2.97         1000       
   Water     15.9            360          1000       
   Soil      83              720          1000       
   Sediment  1.12            3.24e+003    0          
     Persistence Time: 789 hr

    Click to predict properties on the Chemicalize site


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