ChemSpider 2D Image | Ethyl 1-butyl-2-methyl-5-(2-phenylacetoxy)-1H-benzo[g]indole-3-carboxylate | C28H29NO4

Ethyl 1-butyl-2-methyl-5-(2-phenylacetoxy)-1H-benzo[g]indole-3-carboxylate

  • Molecular FormulaC28H29NO4
  • Average mass443.534 Da
  • Monoisotopic mass443.209656 Da
  • ChemSpider ID1464693

More details:






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

1-Butyl-2-méthyl-5-(2-phénylacétoxy)-1H-benzo[g]indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Benz[g]indole-3-carboxylic acid, 1-butyl-2-methyl-5-[(2-phenylacetyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 1-butyl-2-methyl-5-(2-phenylacetoxy)-1H-benzo[g]indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-butyl-2-methyl-5-(2-phenylacetoxy)-1H-benzo[g]indol-3-carboxylat [German] [ACD/IUPAC Name]
372503-24-7 [RN]
AC1LYLOE
AGN-PC-0KA5CB
ethyl 1-butyl-2-methyl-5-(2-phenylacetyl)oxybenzo[g]indole-3-carboxylate
ETHYL 1-BUTYL-2-METHYL-5-[(2-PHENYLACETYL)OXY]-1H-BENZO[G]INDOLE-3-CARBOXYLATE
ETHYL 1-BUTYL-2-METHYL-5-[(2-PHENYLACETYL)OXY]BENZO[G]INDOLE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_002861 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.8±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 129.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 102359.47
ACD/KOC (pH 5.5): 134223.52
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 102359.47
ACD/KOC (pH 7.4): 134223.52
Polar Surface Area: 58 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 384.6±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  5.742e-005
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -8.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2306
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3465
   Biowin6 (MITI Non-Linear Model):   0.0957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4228
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  4.08E+003 
   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 =  26.0334 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.930 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    :  3.444E+006
      Log Koc:  6.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.227E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.602  days   
  Kb Half-Life at pH 7:      36.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.221 (BCF = 1.665e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+007  hours   (1.297E+006 days)
    Half-Life from Model Lake : 3.397E+008  hours   (1.415E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0584          9.86         1000       
   Water     1.8             900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 3.56e+003 hr




                    

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