ChemSpider 2D Image | 3-(2-mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid | C8H10N2O3S

3-(2-mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID599400

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

3-(2-mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid
3-(6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)propanoic acid [ACD/IUPAC Name]
3-(6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)propansäure [German] [ACD/IUPAC Name]
5-Pyrimidinepropanoic acid, 1,2,3,4-tetrahydro-6-methyl-4-oxo-2-thioxo- [ACD/Index Name]
Acide 3-(6-méthyl-4-oxo-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)propanoïque [French] [ACD/IUPAC Name]
3-(2-Mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propionic acid
3-(2-Mercapto-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-propionic acid
3-(4-Hydroxy-2-mercapto-6-methyl-pyrimidin-5-yl)-propionic acid
3-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoic acid
3-(4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2925/0123117 [DBID]
EU-0080706 [DBID]
NSC159704 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 52.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 148.0±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.9E-008 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):  1031
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -12.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1385
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9819  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3351  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6084
   Biowin6 (MITI Non-Linear Model):   0.5313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1405
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.05E-005 Pa (7.9E-008 mm Hg)
  Log Koa (Koawin est  ): 12.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2664 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 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): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.595E+010  hours   (3.581E+009 days)
    Half-Life from Model Lake : 9.377E+011  hours   (3.907E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.74e-006       1.57         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr




                    

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