ChemSpider 2D Image | 1-{[3-(4-Methoxyphenyl)-2-methyl-1,2-oxazolidin-5-yl]methyl}-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile | C18H20N4O4

1-{[3-(4-Methoxyphenyl)-2-methyl-1,2-oxazolidin-5-yl]methyl}-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC18H20N4O4
  • Average mass356.376 Da
  • Monoisotopic mass356.148468 Da
  • ChemSpider ID3063948

More details:

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

1-{[3-(4-Methoxyphenyl)-2-methyl-1,2-oxazolidin-5-yl]methyl}-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
1-{[3-(4-Methoxyphenyl)-2-methyl-1,2-oxazolidin-5-yl]methyl}-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
1-{[3-(4-Méthoxyphényl)-2-méthyl-1,2-oxazolidin-5-yl]méthyl}-3-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-1-[[3-(4-methoxyphenyl)-2-methyl-5-isoxazolidinyl]methyl]-3-methyl-2,4-dioxo- [ACD/Index Name]
1-((3-(4-METHOXYPHENYL)-2-METHYLTETRAHYDRO-5-ISOXAZOLYL)METHYL)-3-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBONITRILE
1-{[3-(4-methoxyphenyl)-2-methyl-1,2-oxazolidin-5-yl]methyl}-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
1-{[3-(4-methoxyphenyl)-2-methyl-1,2-oxazolidin-5-yl]methyl}-3-methyl-2,4-dioxopyrimidine-5-carbonitrile
1-{[3-(4-methoxyphenyl)-2-methyltetrahydro-5-isoxazolyl]methyl}-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
338399-94-3 [RN]
MFCD01315183 [MDL number]

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

Bionet1_002879 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 491.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.7±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.31
    ACD/KOC (pH 5.5): 98.95
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 99.14
    Polar Surface Area: 86 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 262.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-012  (Modified Grain method)
    Subcooled liquid VP: 5.8E-010 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):  86.65
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.431 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -16.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0309
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2987
 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):  7.73E-008 Pa (5.8E-010 mm Hg)
  Log Koa (Koawin est  ): 18.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.8 
       Octanol/air (Koa) model:  7.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6045 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2787
      Log Koc:  3.445 

 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 = 0.698 (BCF = 4.991)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+015  hours   (9.192E+013 days)
    Half-Life from Model Lake : 2.407E+016  hours   (1.003E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.28e-008       2.14         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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