ChemSpider 2D Image | 2-Butyryl-3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-5,5-dimethyl-2-cyclohexen-1-one | C24H35NO4

2-Butyryl-3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC24H35NO4
  • Average mass401.539 Da
  • Monoisotopic mass401.256622 Da
  • ChemSpider ID1061740

More details:

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

2-Butyryl-3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Butyryl-3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
2-Butyryl-3-{[2-(3,4-diéthoxyphényl)éthyl]amino}-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Butyryl-3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-5,5-dimethylcyclohex-2-en-1-one
2-Cyclohexen-1-one, 3-[[2-(3,4-diethoxyphenyl)ethyl]amino]-5,5-dimethyl-2-(1-oxobutyl)- [ACD/Index Name]
2-butanoyl-3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-5,5-dimethylcyclohex-2-en-1-one
2-Butyryl-3-[2-(3,4-diethoxy-phenyl)-ethylamino]-5,5-dimethyl-cyclohex-2-enone
3-{[2-(3,4-diethoxyphenyl)ethyl]amino}-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one

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

A3143/0132891 [DBID]
TimTec1_006017 [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: 545.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.6±30.1 °C
Index of Refraction: 1.531
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 967.12
ACD/KOC (pH 5.5): 4610.62
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1089.00
ACD/KOC (pH 7.4): 5191.65
Polar Surface Area: 65 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 371.4±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  6.884
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.7029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8881  (months      )
   Biowin4 (Primary Survey Model) :   3.1995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5019
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6646
 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):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.8772 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8608
      Log Koc:  3.935 

 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 = 2.588 (BCF = 387.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+011  hours   (4.968E+009 days)
    Half-Life from Model Lake : 1.301E+012  hours   (5.42E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       1.55e-006       1.26         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

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