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Search term: MF = 'C_{17}H_{24}N_{4}OS'
ChemSpider 2D Image | 7-Methyl-N-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine | C17H24N4OS

7-Methyl-N-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC17H24N4OS
  • Average mass332.464 Da
  • Monoisotopic mass332.167084 Da
  • ChemSpider ID2195646

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4-amine, 5,6,7,8-tetrahydro-7-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
7-Methyl-N-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-Methyl-N-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-Méthyl-N-[2-(4-morpholinyl)éthyl]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(7-methyl(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yl))(2-morpholin-4-ylethyl)amine
11-methyl-N-[2-(morpholin-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
433974-19-7 [RN]
7-methyl-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
7-methyl-N-(2-morpholinoethyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine
MFCD02968053

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

EU-0012944 [DBID]
IFLab1_004878 [DBID]
MLS000103093 [DBID]
SMR000017382 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.3±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 6.05
    ACD/KOC (pH 5.5): 45.35
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 181.50
    ACD/KOC (pH 7.4): 1359.39
    Polar Surface Area: 79 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 266.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  1071
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72740 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -12.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1971
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0660  (months      )
   Biowin4 (Primary Survey Model) :   2.9619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2600
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6975
 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):  7.95E-005 Pa (5.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.2176 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.581 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  904.9
      Log Koc:  2.957 

 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 = 0.991 (BCF = 9.8)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.393E+010  hours   (2.664E+009 days)
    Half-Life from Model Lake : 6.974E+011  hours   (2.906E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3.14e-007       0.232        1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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