ChemSpider 2D Image | 3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one | C12H15N3OS

3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

  • Molecular FormulaC12H15N3OS
  • Average mass249.332 Da
  • Monoisotopic mass249.093582 Da
  • ChemSpider ID1621420

More details:






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

120354-22-5 [RN]
3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-Amino-2-méthyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-Amino-3,5,6,7,8,9-hexahydro-2-methyl-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one, 3-amino-3,5,6,7,8,9-hexahydro-2-methyl- [ACD/Index Name]
[120354-22-5] [RN]
3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one
3-amino-2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[2,1-d]pyrimidino[4,5-b]thioph en-4-one
More...

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

BRN 5958851 [DBID]
MFCD01734439 [DBID]
ZINC02769323 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 480.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 244.1±31.5 °C
    Index of Refraction: 1.765
    Molar Refractivity: 67.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.99
    ACD/KOC (pH 5.5): 193.53
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.99
    ACD/KOC (pH 7.4): 193.53
    Polar Surface Area: 87 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 63.8±7.0 dyne/cm
    Molar Volume: 163.5±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) =  2.51
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.09E-008  (Modified Grain method)
        Subcooled liquid VP: 2.59E-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):  169.9
           log Kow used: 2.51 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  39354 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.369E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.51  (KowWin est)
      Log Kaw used:  -10.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.759
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7382
       Biowin2 (Non-Linear Model)     :   0.6508
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4985  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4544
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1529
     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):  0.000345 Pa (2.59E-006 mm Hg)
      Log Koa (Koawin est  ): 12.759
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00869 
           Octanol/air (Koa) model:  1.41 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.239 
           Mackay model           :  0.41 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.2600 E-12 cm3/molecule-sec
          Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.355 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4462
          Log Koc:  3.650 
    
     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 = 1.236 (BCF = 17.23)
           log Kow used: 2.51 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.699E+008  hours   (2.791E+007 days)
        Half-Life from Model Lake : 7.308E+009  hours   (3.045E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.12  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.02  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       1.61e-005       6.71         1000       
       Water     15.9            900          1000       
       Soil      83.9            1.8e+003     1000       
       Sediment  0.133           8.1e+003     0          
         Persistence Time: 1.65e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement