ChemSpider 2D Image | DR2313 | C8H10N2OS

DR2313

  • Molecular FormulaC8H10N2OS
  • Average mass182.243 Da
  • Monoisotopic mass182.051376 Da
  • ChemSpider ID8395194

More details:






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

284028-90-6 [RN]
2-Methyl-1,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Methyl-1,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Méthyl-1,5,7,8-tétrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-methyl-3,5,7,8-tetrahydrothiopyrano(4,3-d)pyrimidine-4-one
3,5,7,8-Tetrahydro-2-methyl-4H-thiopyrano[4,3-d]pyrimidin-4-one
4H-Thiopyrano[4,3-d]pyrimidin-4-one, 1,5,7,8-tetrahydro-2-methyl- [ACD/Index Name]
7,8-Dihydro-2-methyl-1H-thiopyrano[4,3-d]pyrimidin-4(5H)-one
DR 2313
DR2313
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11352]
    • Safety:

      20/21/22 Novochemy [NC-11352]
      20/21/36/37/39 Novochemy [NC-11352]
      5 Axon Medchem 1268
      GHS07; GHS09 Novochemy [NC-11352]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1268
      H332; H403 Novochemy [NC-11352]
      no pictogram Axon Medchem 1268
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1268
      P301+P310; P337+P313 Novochemy [NC-11352]
      Warning Novochemy [NC-11352]
      Warning Axon Medchem 1268
      Xn Novochemy [NC-11352]
    • Bio Activity:

      Competitive inhibitor of poly(ADP-ribose) polymerase (PARP) (IC50 values are 0.20 and 0.24 ?M for PARP-1 and PARP-2 respectively). Neuroprotective; reduces neuronal cell death in models of cerebral is chemia in vivo and in vitro. Brain penetrant. Tocris Bioscience 2496
      Competitive inhibitor of poly(ADP-ribose) polymerase (PARP) (IC50 values are 0.20 and 0.24 ?M for PARP-1 and PARP-2 respectively). Neuroprotective; reduces neuronal cell death in models of cerebral ischemia in vivo and in vitro. Brain penetrant. Tocris Bioscience 2496
      Competitive inhibitor of poly(ADP-ribose) polymerase (PARP) (IC50 values are 0.20 and 0.24 muM for PARP-1 and PARP-2 respectively). Neuroprotective; reduces neuronal cell death in models of cerebral ischemia in vivo and in vitro. Brain penetrant. Tocris Bioscience 2496
      Enzymes Tocris Bioscience 2496
      PARP-1 and PARP-2 inhibitor Tocris Bioscience 2496
      Poly(ADP-ribose) Polymerase Tocris Bioscience 2496
      Polymerases Tocris Bioscience 2496

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

Density: 1.5±0.1 g/cm3
Boiling Point: 349.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.0±30.7 °C
Index of Refraction: 1.714
Molar Refractivity: 48.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.62
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.29
ACD/KOC (pH 7.4): 98.63
Polar Surface Area: 67 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 124.6±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  2.109e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7964  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2296
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  0.000555 Pa (4.16E-006 mm Hg)
  Log Koa (Koawin est  ): 9.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00541 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1000 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1685
      Log Koc:  3.226 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.705E+007  hours   (3.627E+006 days)
    Half-Life from Model Lake : 9.496E+008  hours   (3.957E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000262        1.13         1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

Click to predict properties on the Chemicalize site






Advertisement