ChemSpider 2D Image | 2,6-Dimethyl-3,5-Diacetyl-4-Phenyl-1,4-Dihydropyridine | C17H19NO2

2,6-Dimethyl-3,5-Diacetyl-4-Phenyl-1,4-Dihydropyridine

  • Molecular FormulaC17H19NO2
  • Average mass269.338 Da
  • Monoisotopic mass269.141571 Da
  • ChemSpider ID80071

More details:

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

1-(5-Acetyl-2,6-dimethyl-4-phenyl-1,4-dihydro-pyridin-3-yl)-ethanone
1,1'-(2,6-Dimethyl-4-phenyl-1,4-dihydropyridin-3,5-diyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(2,6-Dimethyl-4-phenyl-1,4-dihydropyridine-3,5-diyl)diethanone [ACD/IUPAC Name]
1,1'-(2,6-Diméthyl-4-phényl-1,4-dihydropyridine-3,5-diyl)diéthanone [French] [ACD/IUPAC Name]
2,6-Dimethyl-3,5-Diacetyl-4-Phenyl-1,4-Dihydropyridine
20970-67-6 [RN]
4-phenyl-2,6-dimethyl-3,5-diacetyl-1,4-dihydropyridine
Ethanone, 1,1'-(1,4-dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinediyl)bis- [ACD/Index Name]
1-(5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydro-3-pyridinyl)ethanone
1-(5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridin-3-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KXI8OO36XP [DBID]
BAS 00415406 [DBID]
NSC 150004 [DBID]
NSC150004 [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: 440.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 159.9±28.9 °C
Index of Refraction: 1.541
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.54
ACD/KOC (pH 5.5): 929.23
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.93
ACD/KOC (pH 7.4): 932.98
Polar Surface Area: 46 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 247.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  3387
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.46 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 :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.048E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.8537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2126
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4290
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 12.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.8419 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.818123 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.044 Min
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.3
      Log Koc:  2.587 

 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 = 0.872 (BCF = 7.451)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.492E+008  hours   (2.705E+007 days)
    Half-Life from Model Lake : 7.083E+009  hours   (2.951E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.52e-005       0.357        1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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