ChemSpider 2D Image | 8-Ethoxy-1,2,3-trimethyl-2H-cyclohepta[c]pyrrol-4-one | C14H17NO2

8-Ethoxy-1,2,3-trimethyl-2H-cyclohepta[c]pyrrol-4-one

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID573743

More details:

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

8-Ethoxy-1,2,3-trimethyl-2H-cyclohepta[c]pyrrol-4-one
8-Ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-on [German] [ACD/IUPAC Name]
8-Ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one [ACD/IUPAC Name]
8-Éthoxy-1,2,3-triméthylcyclohepta[c]pyrrol-4(2H)-one [French] [ACD/IUPAC Name]
Cyclohepta[c]pyrrol-4(2H)-one, 8-ethoxy-1,2,3-trimethyl- [ACD/Index Name]
214221-59-7 [RN]
4-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-8-one
8-ethoxy-1,2,3-trimethylcyclohepta[1,2-c]pyrrol-4-one

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

A2836/0119753 [DBID]
EU-0086586 [DBID]
MLS000038966 [DBID]
SMR000036268 [DBID]
ZINC00141877 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 436.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.9±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.26
ACD/KOC (pH 5.5): 654.27
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.26
ACD/KOC (pH 7.4): 654.27
Polar Surface Area: 31 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 212.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  46.67
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4062
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2950
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9103
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 9.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.0314 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.281 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254
      Log Koc:  2.405 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.991 (BCF = 9.798)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+005  hours   (5175 days)
    Half-Life from Model Lake : 1.355E+006  hours   (5.646E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0122          0.344        1000       
   Water     17.1            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.757           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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