ChemSpider 2D Image | 5-Methyl-N-[3-(4-morpholinyl)propyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide | C20H26N6O2S

5-Methyl-N-[3-(4-morpholinyl)propyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide

  • Molecular FormulaC20H26N6O2S
  • Average mass414.524 Da
  • Monoisotopic mass414.183807 Da
  • ChemSpider ID1435613

More details:

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

[1]Benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide, 8,9,10,11-tetrahydro-5-methyl-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
5-Methyl-N-[3-(4-morpholinyl)propyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
5-Methyl-N-[3-(4-morpholinyl)propyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide [ACD/IUPAC Name]
5-Méthyl-N-[3-(4-morpholinyl)propyl]-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
5-methyl-N-(3-morpholinopropyl)-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
5-methyl-N-[3-(morpholin-4-yl)propyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
896828-64-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.769
    Molar Refractivity: 112.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 2.60
    ACD/KOC (pH 5.5): 24.62
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 49.83
    ACD/KOC (pH 7.4): 471.76
    Polar Surface Area: 113 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 65.4±7.0 dyne/cm
    Molar Volume: 269.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.71E-011 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):  0.4548
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61989 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.066E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -19.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3717
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7409  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2811
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3214
 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):  2.28E-009 Pa (1.71E-011 mm Hg)
  Log Koa (Koawin est  ): 22.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  6.34E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.5634 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.776E+004
      Log Koc:  4.250 

 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 = 1.669 (BCF = 46.71)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+018  hours   (4.357E+016 days)
    Half-Life from Model Lake : 1.141E+019  hours   (4.753E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.29e-010       1.33         1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

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