ChemSpider 2D Image | (2E)-2-Buten-1-yl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C19H24N2O6

(2E)-2-Buten-1-yl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID4449672

  • 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 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
(2E)-2-Buten-1-yl-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-, (2E)-2-buten-1-yl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(3,4,5-triméthoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de (2E)-2-butén-1-yle [French] [ACD/IUPAC Name]
(2E)-but-2-en-1-yl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
(2E)but-2-enyl 4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxylate
(E)-but-2-en-1-yl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
[(E)-but-2-enyl] 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-butenyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
312719-24-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1775/0075263 [DBID]
AG-205/37106238 [DBID]
BAS 00915529 [DBID]
UNM000000527201 [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: 492.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.4±28.7 °C
    Index of Refraction: 1.528
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.49
    ACD/KOC (pH 5.5): 373.06
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.47
    ACD/KOC (pH 7.4): 372.81
    Polar Surface Area: 95 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 321.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  70.52
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.849E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2467
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.3015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5476
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 16.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  5.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.7092 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 301.3092 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.220 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.559 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.650000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    33.650002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    61.923 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    49.041 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2764
      Log Koc:  3.441 

 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 = 0.908 (BCF = 8.085)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.806E+012  hours   (3.669E+011 days)
    Half-Life from Model Lake : 9.606E+013  hours   (4.003E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.08e-007       0.473        1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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