1-[3-acetyl-2-(3,4-dimethoxyphenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methyl-3-cyclohexen-1-yl]ethanone

Molecular FormulaC₂₆H₃₁NO₆
Average mass453.527 Da
Monoisotopic mass453.215149 Da
ChemSpider ID3098760

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Names and Synonyms
Database ID(s)

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

1,1'-{2-(3,4-Dimethoxyphenyl)-6-hydroxy-4-[(4-methoxyphenyl)amino]-6-methyl-3-cyclohexen-1,3-diyl}diethanon [German] [ACD/IUPAC Name]

1,1'-{2-(3,4-Dimethoxyphenyl)-6-hydroxy-4-[(4-methoxyphenyl)amino]-6-methyl-3-cyclohexene-1,3-diyl}diethanone [ACD/IUPAC Name]

1,1'-{2-(3,4-Diméthoxyphényl)-6-hydroxy-4-[(4-méthoxyphényl)amino]-6-méthyl-3-cyclohexène-1,3-diyl}diéthanone [French] [ACD/IUPAC Name]

1-[3-acetyl-2-(3,4-dimethoxyphenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methyl-3-cyclohexen-1-yl]ethanone

Ethanone, 1,1'-[2-(3,4-dimethoxyphenyl)-6-hydroxy-4-[(4-methoxyphenyl)amino]-6-methyl-3-cyclohexene-1,3-diyl]bis- [ACD/Index Name]

1,1'-{2-(3,4-dimethoxyphenyl)-6-hydroxy-4-[(4-methoxyphenyl)amino]-6-methylcyclohex-3-ene-1,3-diyl}diethanone

1,3-diacetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-[(4-methoxyphenyl)amino]-4-methylcyclohex-1(6)-ene

1-[5-ACETYL-6-(3,4-DIMETHOXYPHENYL)-4-HYDROXY-2-(4-METHOXYANILINO)-4-METHYLCYCLOHEXEN-1-YL]ETHANONE

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

A2322/0097928 [DBID]

MLS000550218 [DBID]

SMR000114141 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental LogP:
  
  3.492 Vitas-M STK763355

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

Density:	1.2±0.1 g/cm³
Boiling Point:	622.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	96.9±3.0 kJ/mol
Flash Point:	330.1±31.5 °C
Index of Refraction:	1.585
Molar Refractivity:	125.6±0.3 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.49
ACD/LogD (pH 5.5):	3.17
ACD/BCF (pH 5.5):	151.67
ACD/KOC (pH 5.5):	1266.78
ACD/LogD (pH 7.4):	3.17
ACD/BCF (pH 7.4):	151.67
ACD/KOC (pH 7.4):	1266.78
Polar Surface Area:	94 Å²
Polarizability:	49.8±0.5 10^-24cm³
Surface Tension:	49.2±3.0 dyne/cm
Molar Volume:	374.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-015  (Modified Grain method)
    Subcooled liquid VP: 2.22E-012 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):  18.01
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.838 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 :   3.23E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -18.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5780
   Biowin2 (Non-Linear Model)     :   0.3439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5557  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1764
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3331
 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):  2.96E-010 Pa (2.22E-012 mm Hg)
  Log Koa (Koawin est  ): 21.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  3.08E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.6955 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.378 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  534.1
      Log Koc:  2.728 

 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 = 1.009 (BCF = 10.21)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.86E+017  hours   (1.608E+016 days)
    Half-Life from Model Lake : 4.211E+018  hours   (1.755E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       7.75e-009       0.738        1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr

Click to predict properties on the Chemicalize site

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1-[3-acetyl-2-(3,4-dimethoxyphenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methyl-3-cyclohexen-1-yl]ethanone

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