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Search term: MF = 'C_{31}H_{27}NO_{5}'
ChemSpider 2D Image | Ethyl 5-[(4-ethoxybenzoyl)oxy]-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate | C31H27NO5

Ethyl 5-[(4-ethoxybenzoyl)oxy]-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate

  • Molecular FormulaC31H27NO5
  • Average mass493.550 Da
  • Monoisotopic mass493.188934 Da
  • ChemSpider ID3361303

More details:

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

1H-Benz[g]indole-3-carboxylic acid, 5-[(4-ethoxybenzoyl)oxy]-2-methyl-1-phenyl-, ethyl ester [ACD/Index Name]
5-[(4-Éthoxybenzoyl)oxy]-2-méthyl-1-phényl-1H-benzo[g]indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(4-ethoxybenzoyl)oxy]-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(4-ethoxybenzoyl)oxy]-2-methyl-1-phenyl-1H-benzo[g]indol-3-carboxylat [German] [ACD/IUPAC Name]
ETHYL 5-(4-ETHOXYBENZOYLOXY)-2-METHYL-1-PHENYL-1H-BENZO[G]INDOLE-3-CARBOXYLATE
ETHYL 5-(4-ETHOXYBENZOYLOXY)-2-METHYL-1-PHENYLBENZO[G]INDOLE-3-CARBOXYLATE

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

ChemDiv1_002563 [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: 630.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.9±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 141.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.02
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 180031.77
ACD/KOC (pH 5.5): 201073.67
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 180031.77
ACD/KOC (pH 7.4): 201073.67
Polar Surface Area: 67 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 410.6±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-011 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):  2.442e-005
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.486e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -13.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1756
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.0678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2390
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 21.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  3.34E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7954 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.88E+006
      Log Koc:  6.948 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.656E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.440  days   
  Kb Half-Life at pH 7:       1.326  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.136 (BCF = 1.366e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+012  hours   (9.765E+010 days)
    Half-Life from Model Lake : 2.557E+013  hours   (1.065E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000171        5.37         1000       
   Water     1.65            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 4.06e+003 hr

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