ChemSpider 2D Image | 2-(6-methyl-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)propionic acid | C8H10N2O3S

2-(6-methyl-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)propionic acid

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID2053039

More details:

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

2-(6-methyl-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)propionic acid
2-[(4-Methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]propanoic acid [ACD/IUPAC Name]
2-[(4-Methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
347341-65-5 [RN]
Acide 2-[(4-méthyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)thio]- [ACD/Index Name]
[347341-65-5] [RN]
2-((6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)thio)propanoic acid
2-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-ylsulfanyl)Propanoic acid
More...

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

AG-670/40741575 [DBID]
BAS 03839408 [DBID]
MFCD02904747 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 386.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 187.5±28.4 °C
Index of Refraction: 1.641
Molar Refractivity: 53.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 146.9±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  1.189e+005
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.742E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -14.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7182
   Biowin2 (Non-Linear Model)     :   0.6478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2123
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6243
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  45.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1213 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.2
      Log Koc:  2.073 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.771E+012  hours   (3.655E+011 days)
    Half-Life from Model Lake : 9.569E+013  hours   (3.987E+012 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       2.17e-008       2.43         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

Click to predict properties on the Chemicalize site


Advertisement