ChemSpider 2D Image | Methyl 2-({[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate | C12H13N5O4S2

Methyl 2-({[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC12H13N5O4S2
  • Average mass355.393 Da
  • Monoisotopic mass355.040894 Da
  • ChemSpider ID20518327

More details:

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

2-({2-[(4-Amino-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acétyl}amino)-4-méthyl-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]acetyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
Methyl 2-({[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Methyl 2-({[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
Methyl-2-({[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
methyl 2-({[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-(2-((4-amino-6-hydroxypyrimidin-2-yl)thio)acetamido)-4-methylthiazole-5-carboxylate
methyl 2-[2-(6-amino-4-oxo(3-hydropyrimidin-2-ylthio))acetylamino]-4-methyl-1,3-thiazole-5-carboxylate

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.60
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.94
Polar Surface Area: 189 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 73.2±7.0 dyne/cm
Molar Volume: 210.0±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-016  (Modified Grain method)
    Subcooled liquid VP: 3.22E-013 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):  952.9
       log Kow used: -0.62 (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:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -19.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3813
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4494
 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):  4.29E-011 Pa (3.22E-013 mm Hg)
  Log Koa (Koawin est  ): 19.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+004 
       Octanol/air (Koa) model:  5E+006 
   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 =  46.3669 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  284.5
      Log Koc:  2.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+018  hours   (1.597E+017 days)
    Half-Life from Model Lake : 4.181E+019  hours   (1.742E+018 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       2.54e-008       5.35         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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