ChemSpider 2D Image | 6-amino-2-mercapto-5-methylpyrimidine-4-carboxylic acid | C6H7N3O2S

6-amino-2-mercapto-5-methylpyrimidine-4-carboxylic acid

  • Molecular FormulaC6H7N3O2S
  • Average mass185.204 Da
  • Monoisotopic mass185.025894 Da
  • ChemSpider ID2298991

More details:

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

4-Pyrimidinecarboxylic acid, 6-amino-2,3-dihydro-5-methyl-2-thioxo- [ACD/Index Name]
4-pyrimidinecarboxylic acid, 6-amino-2-mercapto-5-methyl-
6-amino-2-mercapto-5-methylpyrimidine-4-carboxylic acid
6-Amino-5-methyl-2-sulfanylpyrimidine-4-carboxylic acid
6-Amino-5-methyl-2-thioxo-2,3-dihydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
6-Amino-5-methyl-2-thioxo-2,3-dihydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
Acide 6-amino-5-méthyl-2-thioxo-2,3-dihydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
13166-59-1 [RN]
2-Thio-6-amino-5-methyl-4-carboxy pyrimidine
4-Pyrimidinecarboxylic acid, 1,2-dihydro-6-amino-5-methyl-2-thioxo-
More...

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

BRN 0515667 [DBID]
NSC 98528 [DBID]
NSC154905 [DBID]
NSC98528 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 358.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 170.5±30.7 °C
Index of Refraction: 1.751
Molar Refractivity: 44.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 109.2±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) =  -1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 6.38E-006 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):  774.1
       log Kow used: -1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.43 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 :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.82  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9422
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1003  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.3141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3754
 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):  0.000851 Pa (6.38E-006 mm Hg)
  Log Koa (Koawin est  ): 8.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  2.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7560 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 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): 0.167 (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: -1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.612E+008  hours   (1.088E+007 days)
    Half-Life from Model Lake :  2.85E+009  hours   (1.187E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.35e-005       2.17         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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