ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine | C17H17N3O2S

N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID4419622

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

5423-98-3 [RN]
N-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-2-ylméthyl)-5,6-diméthylthiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5,6-dimethyl-4-thieno[2,3-d]pyrimidinamine
Thieno[2,3-d]pyrimidin-4-amine, N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-5,6-dimethyl- [ACD/Index Name]
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amine
AG-F-87638
MFCD04611714
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000388564 [DBID]
SMR000254737 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 192.44
    ACD/KOC (pH 5.5): 1166.59
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 460.05
    ACD/KOC (pH 7.4): 2788.82
    Polar Surface Area: 85 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 245.9±3.0 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) =  4.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  470.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.25E-009  (Modified Grain method)
        Subcooled liquid VP: 1.53E-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):  1.807
           log Kow used: 4.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  38.767 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.19E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.364E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.30  (KowWin est)
      Log Kaw used:  -12.048  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.348
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7311
       Biowin2 (Non-Linear Model)     :   0.8912
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0748  (months      )
       Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1765
       Biowin6 (MITI Non-Linear Model):   0.0229
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3610
     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):  2.04E-005 Pa (1.53E-007 mm Hg)
      Log Koa (Koawin est  ): 16.348
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.147 
           Octanol/air (Koa) model:  5.47E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.842 
           Mackay model           :  0.922 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 254.4687 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.504 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.637E+004
          Log Koc:  4.214 
    
     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 = 2.610 (BCF = 406.9)
           log Kow used: 4.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.837E+010  hours   (2.016E+009 days)
        Half-Life from Model Lake : 5.277E+011  hours   (2.199E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              45.27  percent
        Total biodegradation:        0.44  percent
        Total sludge adsorption:    44.83  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       8.59e-007       1.01         1000       
       Water     8.06            1.44e+003    1000       
       Soil      87              2.88e+003    1000       
       Sediment  4.98            1.3e+004     0          
         Persistence Time: 3.01e+003 hr
    
    
    
    
                        

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