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Search term: MF = 'C_{26}H_{37}N_{5}O_{5}'
ChemSpider 2D Image | Ethyl 6-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C26H37N5O5

Ethyl 6-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC26H37N5O5
  • Average mass499.603 Da
  • Monoisotopic mass499.279480 Da
  • ChemSpider ID12544519

More details:

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

5-Pyrimidinecarboxylic acid, 6-[[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamino]methyl]-1,2,3,4-tetrahydro-4-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-, ethyl ester [ACD/Index Name]
6-({[(1-Éthyl-3,5-diméthyl-1H-pyrazol-4-yl)méthyl](méthyl)amino}méthyl)-4-[4-méthoxy-3-(méthoxyméthyl)phényl]-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-6-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-{[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-ylmethyl)-methyl-amino]-methyl}-4-(4-methoxy-3-methoxymethyl-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ethyl 4-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methylamino}methyl)-6-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.5±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 136.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 5.92
ACD/KOC (pH 7.4): 52.51
Polar Surface Area: 107 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 408.7±7.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-014  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  6.071
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -19.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.0948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7640  (months      )
   Biowin4 (Primary Survey Model) :   2.9982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4775
 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):  1.31E-009 Pa (9.81E-012 mm Hg)
  Log Koa (Koawin est  ): 22.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+003 
       Octanol/air (Koa) model:  5.53E+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 = 195.6096 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 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    :  1.149E+004
      Log Koc:  4.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.170 (BCF = 14.8)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.482E+018  hours   (1.867E+017 days)
    Half-Life from Model Lake : 4.889E+019  hours   (2.037E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       3.03e-010       0.97         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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