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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine | C15H13N3O2S

N-(1,3-Benzodioxol-5-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID638835

More details:

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

N-(1,3-Benzodioxol-5-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-5,6-diméthylthiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4-amine, N-1,3-benzodioxol-5-yl-5,6-dimethyl- [ACD/Index Name]
2H-benzo[3,4-d]1,3-dioxolen-5-yl(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)amine
345616-08-2 [RN]
AC1LE72J
AGN-PC-0JVLGA
Benzo[1,3]dioxol-5-yl-(5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)-amine
HMS1425H16
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128536 [DBID]
BAS 04801524 [DBID]
IFLab1_004746 [DBID]
ZINC00144701 [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: 488.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.1±28.7 °C
    Index of Refraction: 1.734
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 192.20
    ACD/KOC (pH 5.5): 1176.62
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 444.82
    ACD/KOC (pH 7.4): 2723.18
    Polar Surface Area: 85 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 209.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  79.98
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18135 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 :   2.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.501E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2141
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.1509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2037
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1358
 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):  8.71E-005 Pa (6.53E-007 mm Hg)
  Log Koa (Koawin est  ): 12.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 419.1375 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.374 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.1
      Log Koc:  2.223 

 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 = 1.275 (BCF = 18.82)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake : 3.759E+009  hours   (1.566E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       4.48e-005       0.549        1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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