ChemSpider 2D Image | tolimidone | C11H10N2O2

tolimidone

  • Molecular FormulaC11H10N2O2
  • Average mass202.209 Da
  • Monoisotopic mass202.074234 Da
  • ChemSpider ID35751

More details:






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

2(1H)-Pyrimidinone, 5-(3-methylphenoxy)- [ACD/Index Name]
41964-07-2 [RN]
4543
5-(3-Methylphenoxy)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-(3-Methylphenoxy)-2(1H)-pyrimidinone [ACD/IUPAC Name]
5-(3-Méthylphénoxy)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
T6MVNJ EOR C1 [WLN]
T6N CNJ BQ EOR C1 [WLN]
tolimidona [Spanish] [INN]
tolimidone [INN] [USAN]
More...

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

CCRIS 4693 [DBID]
CP-26154 [DBID]
NSC314335 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1941
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1941
      no pictogram Axon Medchem 1941
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1941
      Warning Axon Medchem 1941
    • Bio Activity:

      Enzymes Tocris Bioscience 4582
      Kinases Tocris Bioscience 4582
      Selective allosteric activator of Lyn kinase Tocris Bioscience 4582
      Selective allosteric activator of Lyn kinase (EC50 = 63 nM); displays no significant activity against a range of 47 other kinases, including other Src family kinases such as Fyn, Lck and Src kinase. R educes blood glucose levels without affecting in vivo insulin secretion. Orally bioavailable. Tocris Bioscience 4582
      Selective allosteric activator of Lyn kinase (EC50 = 63 nM); displays no significant activity against a range of 47 other kinases, including other Src family kinases such as Fyn, Lck and Src kinase. Reduces blood glucose levels without affecting in vivo insulin secretion. Orally bioavailable. Tocris Bioscience 4582
      Src Family Kinases Tocris Bioscience 4582
      Src Kinases Tocris Bioscience 4582

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 56.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 93.33
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 79.32
Polar Surface Area: 51 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 165.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-006  (Modified Grain method)
    Subcooled liquid VP: 4.52E-005 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):  4174
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4402.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8379
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3987
   Biowin6 (MITI Non-Linear Model):   0.2137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2265
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 7.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  5.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.00041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3544 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5062
      Log Koc:  3.704 

 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 = 0.210 (BCF = 1.621)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+004  hours   (1960 days)
    Half-Life from Model Lake : 5.133E+005  hours   (2.139E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0783          1.56         1000       
   Water     43.6            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 744 hr




                    

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