ChemSpider 2D Image | 2-Cycloheptyl 5-methyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate | C20H27NO5

2-Cycloheptyl 5-methyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate

  • Molecular FormulaC20H27NO5
  • Average mass361.432 Da
  • Monoisotopic mass361.188934 Da
  • ChemSpider ID4467706

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-, 2-cycloheptyl 5-methyl ester [ACD/Index Name]
2-Cycloheptyl 5-methyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate [ACD/IUPAC Name]
2-Cycloheptyl-5-methyl-3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2,5-dicarboxylat [German] [ACD/IUPAC Name]
3,6-Diméthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2,5-dicarboxylate de 2-cycloheptyle et de 5-méthyle [French] [ACD/IUPAC Name]
3,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylic acid 2-cycloheptyl ester 5-methyl ester
methyl 2-(cycloheptyloxycarbonyl)-3,6-dimethyl-4-oxo-5,6,7-trihydroindole-5-carboxylate
MFCD06754695

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

MLS000116531 [DBID]
SMR000093501 [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: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.2±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1817.82
ACD/KOC (pH 5.5): 7494.60
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1816.27
ACD/KOC (pH 7.4): 7488.21
Polar Surface Area: 85 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 297.4±5.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  2.026
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9853
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5843
   Biowin6 (MITI Non-Linear Model):   0.2828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3521
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 15.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7050 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1988
      Log Koc:  3.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.054E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.728  days   
  Kb Half-Life at pH 7:       4.346  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+010  hours   (6.871E+008 days)
    Half-Life from Model Lake : 1.799E+011  hours   (7.496E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       7e-007          10.4         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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