ChemSpider 2D Image | 2-[1-Amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethyl-1,3-cyclohexanedione | C20H27NO4

2-[1-Amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC20H27NO4
  • Average mass345.433 Da
  • Monoisotopic mass345.194000 Da
  • ChemSpider ID623922

More details:

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

1,3-Cyclohexanedione, 2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethyl- [ACD/Index Name]
2-[1-Amino-2-(3,4-diethoxyphenyl)ethyliden]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[1-Amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[1-Amino-2-(3,4-diéthoxyphényl)éthylidène]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
Cyclohexane-1,3-dione, 2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethyl-
2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
2-[1-Amino-2-(3,4-diethoxy-phenyl)-ethylidene]-5,5-dimethyl-cyclohexane-1,3-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3391744/

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

A3312/0140790 [DBID]
MLS000586187 [DBID]
SMR000204550 [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: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 173.7±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.52
ACD/KOC (pH 5.5): 584.64
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.58
ACD/KOC (pH 7.4): 585.30
Polar Surface Area: 79 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 308.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  443.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5511 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 :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8851
   Biowin2 (Non-Linear Model)     :   0.8399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0121  (months      )
   Biowin4 (Primary Survey Model) :   3.2805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5202
   Biowin6 (MITI Non-Linear Model):   0.2019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6630
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 15.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0197 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.1
      Log Koc:  2.975 

 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 = 1.266 (BCF = 18.46)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.668E+011  hours   (2.361E+010 days)
    Half-Life from Model Lake : 6.183E+012  hours   (2.576E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       7.78e-008       1.75         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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