ChemSpider 2D Image | 2-Methoxyethyl 6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H28N2O4S

2-Methoxyethyl 6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H28N2O4S
  • Average mass392.512 Da
  • Monoisotopic mass392.176971 Da
  • ChemSpider ID3354151

More details:

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

2-Methoxyethyl 6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-thioxo-, 2-methoxyethyl ester [ACD/Index Name]
6-Méthyl-4-[4-(3-méthylbutoxy)phényl]-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 4-(4-(isopentyloxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methoxyethyl 4-methyl-6-[4-(3-methylbutoxy)phenyl]-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
2-methoxyethyl 6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methoxyethyl 6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
879864-36-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.33
ACD/KOC (pH 5.5): 1900.56
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.29
ACD/KOC (pH 7.4): 1900.33
Polar Surface Area: 101 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 329.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-011  (Modified Grain method)
    Subcooled liquid VP: 4.53E-009 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):  56.92
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7296
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7832  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3832
   Biowin6 (MITI Non-Linear Model):   0.1395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3680
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5803 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  845.6
      Log Koc:  2.927 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.811 (BCF = 64.73)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+009  hours   (1.285E+008 days)
    Half-Life from Model Lake : 3.365E+010  hours   (1.402E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000815        0.899        1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.503           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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