ChemSpider 2D Image | tralkoxydim | C20H27NO3

tralkoxydim

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID10469196

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

2-(N-ethoxypropanimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
2-(N-ethoxypropanimidoyl)-3-hydroxy-5-mesitylcyclohex-2-en-1-one
2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-on
2-[(1E)-N-ethoxypropanimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesityl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesityl-2-cyclohexen-1-one [ACD/IUPAC Name]
2-[(1E)-N-Éthoxypropanimidoyl]-3-hydroxy-5-mésityl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesitylcyclohex-2-en-1-on
2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesitylcyclohex-2-en-1-one
2-Cyclohexen-1-one, 2-[(1E)-1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39J71H3DDD [DBID]
PP 604 [DBID]
36536_RIEDEL [DBID]
UNII:39J71H3DDD [DBID]
UNII-39J71H3DDD [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: 457.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.3±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 36.04
ACD/KOC (pH 5.5): 136.28
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 4.65
Polar Surface Area: 59 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 298.9±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) =  4.87
    Log Kow (Exper. database match) =  4.46
       Exper. Ref:  Chamberlain,K et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-010  (Modified Grain method)
    MP  (exp database):  106 deg C
    VP  (exp database):  2.78E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 1.76E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.278
       log Kow used: 4.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018666 mg/L
    Wat Sol (Exper. database match) =  5.00
       Exper. Ref:  TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.41E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (exp database)
  Log Kaw used:  -8.006  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.7865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2811
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1578
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  0.718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.2626 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8113
      Log Koc:  3.909 

 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 = 2.734 (BCF = 542.3)
       log Kow used: 4.46 (expkow database)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.409E+006  hours   (1.837E+005 days)
    Half-Life from Model Lake :  4.81E+007  hours   (2.004E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0382          1.56         1000       
   Water     13.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  9.17            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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