ChemSpider 2D Image | (2E)-2-Buten-1-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H26N2O5

(2E)-2-Buten-1-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC24H26N2O5
  • Average mass422.474 Da
  • Monoisotopic mass422.184174 Da
  • ChemSpider ID4451868

  • Double-bond stereo - Double-bond stereo

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

(2E)-2-Buten-1-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
(2E)-2-Buten-1-yl-4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)-3-méthoxyphényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de (2E)-2-butén-1-yle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-[3-methoxy-4-(phenylmethoxy)phenyl]-6-methyl-2-oxo-, (2E)-2-buten-1-yl ester [ACD/Index Name]
(2E)-but-2-en-1-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
(2E)but-2-enyl 6-[3-methoxy-4-(phenylmethoxy)phenyl]-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
(E)-but-2-en-1-yl 4-(4-(benzyloxy)-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
[(E)-but-2-enyl] 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-butenyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
330674-98-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1896/0079583 [DBID]
AG-205/37107158 [DBID]
UNM000000534801 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.3±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.48
    ACD/KOC (pH 5.5): 1574.27
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.38
    ACD/KOC (pH 7.4): 1573.53
    Polar Surface Area: 86 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 357.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  0.9776
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44112 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.212E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2209
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2528
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1670
 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):  5.4E-008 Pa (4.05E-010 mm Hg)
  Log Koa (Koawin est  ): 18.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.6 
       Octanol/air (Koa) model:  2.88E+005 
   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 = 146.7231 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.3231 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.055E+004
      Log Koc:  4.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.326 (BCF = 211.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.799E+012  hours   (2.833E+011 days)
    Half-Life from Model Lake : 7.417E+013  hours   (3.09E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       4.65e-006       0.762        1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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