ChemSpider 2D Image | Heptyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C25H34N2O3

Heptyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC25H34N2O3
  • Average mass410.549 Da
  • Monoisotopic mass410.256958 Da
  • ChemSpider ID12548927

More details:

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

1H-Indole-2-carboxylic acid, 6-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-3-methyl-4-oxo-, heptyl ester [ACD/Index Name]
6-[4-(Diméthylamino)phényl]-3-méthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2-carboxylate d'heptyle [French] [ACD/IUPAC Name]
Heptyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Heptyl-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
6-(4-Dimethylamino-phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid heptyl ester
heptyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-5,6,7-trihydroindole-2-carboxylate
MFCD06754600

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

Density: 1.1±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 108692.02
ACD/KOC (pH 5.5): 121014.81
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 180497.09
ACD/KOC (pH 7.4): 200960.67
Polar Surface Area: 62 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 366.5±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  0.005775
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -10.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8003
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2286  (months      )
   Biowin4 (Primary Survey Model) :   3.2376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1937
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9360
 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):  6.4E-007 Pa (4.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69 
       Octanol/air (Koa) model:  4.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.7886 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.1E+004
      Log Koc:  4.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.562 (BCF = 3650)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+009  hours   (9.274E+007 days)
    Half-Life from Model Lake : 2.428E+010  hours   (1.012E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.00033         1.15         1000       
   Water     1.49            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

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