ChemSpider 2D Image | {[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid | C16H18N2O4S

{[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID571916

More details:

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

{[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid
{[5-(Ethoxycarbonyl)-6-methyl-4-phenyl-1,4-dihydro-2-pyrimidinyl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[5-(Ethoxycarbonyl)-6-methyl-4-phenyl-1,4-dihydro-2-pyrimidinyl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[5-(ethoxycarbonyl)-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl]sulfanyl}acetic acid
5-Pyrimidinecarboxylic acid, 2-[(carboxymethyl)thio]-1,4-dihydro-6-methyl-4-phenyl-, 5-ethyl ester [ACD/Index Name]
Acide {[5-(éthoxycarbonyl)-6-méthyl-4-phényl-1,4-dihydro-2-pyrimidinyl]sulfanyl}acétique [French] [ACD/IUPAC Name]
[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydro-pyrimidin-2-yl]sulfanylacetic acid
2-((5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid
2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid
2-[5-(ethoxycarbonyl)-4-methyl-6-phenyl-3,6-dihydropyrimidin-2-ylthio]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2064/0086815 [DBID]
MLS000078867 [DBID]
SMR000035141 [DBID]
TimTec1_005903 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 504.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 259.1±32.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 88.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.09
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 253.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  59.66
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2760.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.857E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -15.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9633
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3732
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8617
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 18.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  2.57E+005 
   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 = 102.1475 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1502
      Log Koc:  3.177 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.38E+013  hours   (2.242E+012 days)
    Half-Life from Model Lake : 5.869E+014  hours   (2.445E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       4.69e-007       1.5          1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 772 hr

    Click to predict properties on the Chemicalize site


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