ChemSpider 2D Image | Ethyl 6-acetamido-6,7-dihydro-5H-dibenzo[a,c][7]annulene-6-carboxylate | C20H21NO3

Ethyl 6-acetamido-6,7-dihydro-5H-dibenzo[a,c][7]annulene-6-carboxylate

  • Molecular FormulaC20H21NO3
  • Average mass323.386 Da
  • Monoisotopic mass323.152130 Da
  • ChemSpider ID4402196

More details:

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

5H-Dibenzo[a,c]cycloheptene-6-carboxylic acid, 6-(acetylamino)-6,7-dihydro-, ethyl ester [ACD/Index Name]
6-Acétamido-6,7-dihydro-5H-dibenzo[a,c][7]annulène-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-acetamido-6,7-dihydro-5H-dibenzo[a,c][7]annulene-6-carboxylate [ACD/IUPAC Name]
ethyl 6-acetylamino-6,7-dihydro-5H-dibenzo(a,c)cycloheptene-6-carboxylate
Ethyl-6-acetamido-6,7-dihydro-5H-dibenzo[a,c][7]annulen-6-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±29.8 °C
Index of Refraction: 1.599
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1452.55
ACD/KOC (pH 5.5): 6383.39
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1452.55
ACD/KOC (pH 7.4): 6383.39
Polar Surface Area: 55 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 269.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.5E-008 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):  0.2094
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.600E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9033
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2087  (months      )
   Biowin4 (Primary Survey Model) :   3.5250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2926
   Biowin6 (MITI Non-Linear Model):   0.1302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0343
 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):  4.67E-006 Pa (3.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8150 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.333E+004
      Log Koc:  4.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.474 (BCF = 297.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+008  hours   (7.076E+006 days)
    Half-Life from Model Lake : 1.853E+009  hours   (7.719E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00103         14.4         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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