ChemSpider 2D Image | 6-Hydroxy-1-methyl-5-tetradecanoyl-2,4(1H,3H)-pyrimidinedione | C19H32N2O4

6-Hydroxy-1-methyl-5-tetradecanoyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC19H32N2O4
  • Average mass352.468 Da
  • Monoisotopic mass352.236206 Da
  • ChemSpider ID3467236

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-hydroxy-1-methyl-5-(1-oxotetradecyl)- [ACD/Index Name]
6-Hydroxy-1-methyl-5-tetradecanoyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Hydroxy-1-methyl-5-tetradecanoyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Hydroxy-1-méthyl-5-tetradecanoyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
(5E)-5-(1-hydroxytetradecylidene)-1-methyl-1,3-diazinane-2,4,6-trione
374704-15-1 [RN]
6-hydroxy-1-methyl-5-tetradecanoylpyrimidine-2,4(1H,3H)-dione
AGN-PC-0AAOQP

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.510
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 184.86
    ACD/KOC (pH 5.5): 828.51
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 2.85
    ACD/KOC (pH 7.4): 12.75
    Polar Surface Area: 87 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 322.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-016  (Modified Grain method)
    Subcooled liquid VP: 5.78E-014 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):  0.6995
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.885E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8537
   Biowin2 (Non-Linear Model)     :   0.6253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5362
   Biowin6 (MITI Non-Linear Model):   0.3499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4120
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.71E-012 Pa (5.78E-014 mm Hg)
  Log Koa (Koawin est  ): 16.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+005 
       Octanol/air (Koa) model:  1.71E+004 
   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 =  42.8632 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  149.5
      Log Koc:  2.175 

 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 = 1.846 (BCF = 70.07)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.852E+010  hours   (3.271E+009 days)
    Half-Life from Model Lake : 8.565E+011  hours   (3.569E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.345           5.77         1000       
   Water     19.3            360          1000       
   Soil      71.1            720          1000       
   Sediment  9.21            3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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