ChemSpider 2D Image | Ethyl 6-(5-isopropyl-4-methoxy-2-methylphenyl)-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate | C24H28N2O3S

Ethyl 6-(5-isopropyl-4-methoxy-2-methylphenyl)-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

  • Molecular FormulaC24H28N2O3S
  • Average mass424.556 Da
  • Monoisotopic mass424.182068 Da
  • ChemSpider ID2159296

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

4-(5-Isopropyl-4-méthoxy-2-méthylphényl)-6-phényl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-[4-methoxy-2-methyl-5-(1-methylethyl)phenyl]-6-phenyl-2-thioxo-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-6-[4-methoxy-2-methyl-5-(1-methylethyl)phenyl]-4-phenyl-, ethyl ester
Ethyl 4-(5-isopropyl-4-methoxy-2-methylphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 4-(5-isopropyl-4-methoxy-2-methylphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl 6-(5-isopropyl-4-methoxy-2-methylphenyl)-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
Ethyl-4-(5-isopropyl-4-methoxy-2-methylphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(5-Isopropyl-4-methoxy-2-methyl-phenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ETHYL 4-(4-METHOXY-2-METHYL-5-PROPAN-2-YLPHENYL)-6-PHENYL-2-SULFANYLIDENE-3,4-DIHYDRO-1H-PYRIMIDINE-5-CARBOXYLATE
ethyl 4-[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2446/0103711 [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: 560.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7156.96
ACD/KOC (pH 5.5): 19989.64
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7154.09
ACD/KOC (pH 7.4): 19981.64
Polar Surface Area: 92 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 349.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-013  (Modified Grain method)
    Subcooled liquid VP: 2.5E-010 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):  0.5852
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.563E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2991
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1611  (months      )
   Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5441
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  2.17E+003 
   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 = 255.1713 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  9.156E+004
      Log Koc:  4.962 

 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 = 3.424 (BCF = 2654)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+009  hours   (7.941E+007 days)
    Half-Life from Model Lake : 2.079E+010  hours   (8.663E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00607         0.671        1000       
   Water     5.53            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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