ChemSpider 2D Image | 1-Benzyl-3-chloro-5-(trimethoxymethyl)-2(1H)-pyridinone | C16H18ClNO4

1-Benzyl-3-chloro-5-(trimethoxymethyl)-2(1H)-pyridinone

  • Molecular FormulaC16H18ClNO4
  • Average mass323.771 Da
  • Monoisotopic mass323.092438 Da
  • ChemSpider ID1226882

More details:

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

1-Benzyl-3-chlor-5-(trimethoxymethyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Benzyl-3-chloro-5-(trimethoxymethyl)-2(1H)-pyridinone [ACD/IUPAC Name]
1-Benzyl-3-chloro-5-(triméthoxyméthyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 3-chloro-1-(phenylmethyl)-5-(trimethoxymethyl)- [ACD/Index Name]
1-benzyl-3-chloro-5-(trimethoxymethyl)-1,2-dihydropyridin-2-one
866136-06-3 [RN]
MFCD03305790 [MDL number]

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

ZINC01400100 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 436.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.5±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.65
    ACD/KOC (pH 5.5): 1004.29
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.65
    ACD/KOC (pH 7.4): 1004.29
    Polar Surface Area: 48 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 47.4±5.0 dyne/cm
    Molar Volume: 255.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-006 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):  63.9
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -12.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0402  (months      )
   Biowin4 (Primary Survey Model) :   3.3077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5045
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 14.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6293 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.411 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.25
      Log Koc:  1.385 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.789E+010  hours   (2.412E+009 days)
    Half-Life from Model Lake : 6.315E+011  hours   (2.631E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       1.6e-007        6.63         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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