ChemSpider 2D Image | 3-{[(4-Ethoxyphenyl)amino]methylene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | C19H25NO2

3-{[(4-Ethoxyphenyl)amino]methylene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID10483074
  • Double-bond stereo - Double-bond stereo


More details:






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

3-{[(4-Ethoxyphenyl)amino]methylen}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
3-{[(4-Ethoxyphenyl)amino]methylene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
3-{[(4-Éthoxyphényl)amino]méthylène}-1,7,7-triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 3-[[(4-ethoxyphenyl)amino]methylene]-1,7,7-trimethyl- [ACD/Index Name]
(E)-3-(((4-ethoxyphenyl)amino)methylene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
3-(((4-ethoxyphenyl)amino)methylene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
864851-24-1 [RN]
C19H25NO2
MFCD00714830

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 206.0±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 740.56
ACD/KOC (pH 5.5): 3941.17
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.60
ACD/KOC (pH 7.4): 3941.38
Polar Surface Area: 38 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 259.9±3.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-005 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):  0.6287
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -7.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1421
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8977  (months      )
   Biowin4 (Primary Survey Model) :   3.0554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2722
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8378 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2292
      Log Koc:  3.360 

 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 = 3.172 (BCF = 1485)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+006  hours   (1.04E+005 days)
    Half-Life from Model Lake : 2.722E+007  hours   (1.134E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00165         2.41         1000       
   Water     6.13            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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