ChemSpider 2D Image | Isobutyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H22N2O4S

Isobutyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H22N2O4S
  • Average mass350.433 Da
  • Monoisotopic mass350.130035 Da
  • ChemSpider ID3022391

More details:

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

4-(4-Hydroxy-3-méthoxyphényl)-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Isobutyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Isobutyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-methylpropyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methylpropyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methylpropyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
518984-29-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.5±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 241.91
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.94
ACD/KOC (pH 7.4): 240.76
Polar Surface Area: 112 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 272.0±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  670.1
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.945E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2128
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4147
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0126
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9285 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2220
      Log Koc:  3.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.615  years  
  Kb Half-Life at pH 7:     206.154  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.077 (BCF = 11.95)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+011  hours   (2.416E+010 days)
    Half-Life from Model Lake : 6.326E+012  hours   (2.636E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.95e-005       0.927        1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement