ChemSpider 2D Image | N-(2-Ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C23H27N3O6

N-(2-Ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2398409

More details:

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

5-Pyrimidinecarboxamide, N-(2-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N-(2-Ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-6-méthyl-2-oxo-4-(3,4,5-triméthoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(2-ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
(4S)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
370847-10-2 [RN]
AC1MJZTA
AGN-PC-0JZ18F
ISOTZPZIKALZKN-UHFFFAOYSA-N
More...

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

AO-364/14480194 [DBID]
BAS 03237374 [DBID]
EU-0077514 [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: 616.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.4±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.53
    ACD/KOC (pH 5.5): 632.90
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.49
    ACD/KOC (pH 7.4): 632.52
    Polar Surface Area: 107 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 359.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-015  (Modified Grain method)
    Subcooled liquid VP: 3.46E-012 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):  77.72
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -20.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2752
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9369  (months      )
   Biowin4 (Primary Survey Model) :   3.7247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3973
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0689
 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):  4.61E-010 Pa (3.46E-012 mm Hg)
  Log Koa (Koawin est  ): 21.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+003 
       Octanol/air (Koa) model:  1.25E+009 
   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 = 241.8522 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  6.032E+004
      Log Koc:  4.780 

 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 = 0.505 (BCF = 3.198)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.07E+018  hours   (2.946E+017 days)
    Half-Life from Model Lake : 7.713E+019  hours   (3.214E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       8.11e-010       0.826        1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement