ChemSpider 2D Image | 5,7-Dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol | C9H9N3OS

5,7-Dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol

  • Molecular FormulaC9H9N3OS
  • Average mass207.252 Da
  • Monoisotopic mass207.046631 Da
  • ChemSpider ID4532859

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

2-Mercapto-5,7-dimethyl-pyrido[2,3-d]pyrimidin-4-ol
49600-56-8 [RN]
5,7-Dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol
5,7-Dimethyl-2-thioxo-2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
5,7-Dimethyl-2-thioxo-2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
5,7-Diméthyl-2-thioxo-2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
5,7-DIMETHYL-4-HYDROXY-2-MERCAPTOPYRIDO(2,3-D)-PYRIMIDINE
MFCD00023906 [MDL number]
Pyrido[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,7-dimethyl-2-thioxo- [ACD/Index Name]
pyrido[2,3-d]pyrimidin-4-ol, 2-mercapto-5,7-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12869650 [DBID]
NSC521886 [DBID]
ZINC00506354 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 55.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 77.93
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.20
    Polar Surface Area: 86 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 76.3±5.0 dyne/cm
    Molar Volume: 146.5±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  1689
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  537.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -10.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4065
   Biowin6 (MITI Non-Linear Model):   0.1961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4976
 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):  5.69E-005 Pa (4.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0527 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0618 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.03
      Log Koc:  1.043 

 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 = 0.541 (BCF = 3.473)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+009  hours   (8.672E+007 days)
    Half-Life from Model Lake :  2.27E+010  hours   (9.46E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.63e-005       4.58         1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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