ChemSpider 2D Image | Ethyl 6-methyl-4-{2-[2-(4-morpholinyl)-2-oxoethoxy]-1-naphthyl}-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H27N3O5S

Ethyl 6-methyl-4-{2-[2-(4-morpholinyl)-2-oxoethoxy]-1-naphthyl}-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC24H27N3O5S
  • Average mass469.553 Da
  • Monoisotopic mass469.167145 Da
  • ChemSpider ID2140356

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-[2-[2-(4-morpholinyl)-2-oxoethoxy]-1-naphthalenyl]-2-thioxo-, ethyl ester [ACD/Index Name]
6-Méthyl-4-{2-[2-(4-morpholinyl)-2-oxoéthoxy]-1-naphtyl}-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methyl-4-{2-[2-(4-morpholinyl)-2-oxoethoxy]-1-naphthyl}-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 6-methyl-4-{2-[2-(morpholin-4-yl)-2-oxoethoxy]-1-naphthyl}-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-6-methyl-4-{2-[2-(4-morpholinyl)-2-oxoethoxy]-1-naphthyl}-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-Methyl-4-[2-(2-morpholin-4-yl-2-oxo-ethoxy)-naphthalen-1-yl]-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ethyl 4-methyl-6-[2-(2-morpholin-4-yl-2-oxoethoxy)naphthyl]-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
ethyl 6-methyl-4-{2-[2-(morpholin-4-yl)-2-oxoethoxy]naphthalen-1-yl}-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

A1205/0055518 [DBID]
BAS 00524841 [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: 666.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.9±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.08
ACD/KOC (pH 5.5): 523.08
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.06
ACD/KOC (pH 7.4): 522.90
Polar Surface Area: 121 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 346.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-016  (Modified Grain method)
    Subcooled liquid VP: 7.99E-013 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):  47.48
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -17.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9030
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1265  (months      )
   Biowin4 (Primary Survey Model) :   3.8775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3338
 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):  1.07E-010 Pa (7.99E-013 mm Hg)
  Log Koa (Koawin est  ): 19.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+004 
       Octanol/air (Koa) model:  6.84E+006 
   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 = 341.7601 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.534 Min
   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    :  3171
      Log Koc:  3.501 

 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 = 0.538 (BCF = 3.45)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+016  hours   (1.477E+015 days)
    Half-Life from Model Lake : 3.866E+017  hours   (1.611E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.58e-007       0.625        1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


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