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Search term: MF = 'C_{17}H_{24}N_{4}OS'
ChemSpider 2D Image | 5,5,7,7-Tetramethyl-2-[(E)-(4-morpholinylmethylene)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile | C17H24N4OS

5,5,7,7-Tetramethyl-2-[(E)-(4-morpholinylmethylene)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

  • Molecular FormulaC17H24N4OS
  • Average mass332.464 Da
  • Monoisotopic mass332.167084 Da
  • ChemSpider ID7843486

  • Double-bond stereo - Double-bond stereo

More details:

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

5,5,7,7-Tetramethyl-2-[(E)-(4-morpholinylmethylen)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
5,5,7,7-Tetramethyl-2-[(E)-(4-morpholinylmethylene)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
5,5,7,7-Tétraméthyl-2-[(E)-(4-morpholinylméthylène)amino]-4,5,6,7-tétrahydrothiéno[2,3-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
5,5,7,7-Tetramethyl-2-{[(E)-morpholin-4-ylmethylene]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
Thieno[2,3-c]pyridine-3-carbonitrile, 4,5,6,7-tetrahydro-5,5,7,7-tetramethyl-2-[[(1E)-4-morpholinylmethylene]amino]- [ACD/Index Name]
2-((1E)-2-morpholin-4-yl-1-azavinyl)-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothiopheno[2,3-c]pyridine-3-carbonitrile
313270-31-4 [RN]
5,5,7,7-TETRAMETHYL-2-(MORPHOLIN-4-YLMETHYLIDENEAMINO)-4,6-DIHYDROTHIENO[2,3-C]PYRIDINE-3-CARBONITRILE
5,5,7,7-tetramethyl-2-[(E)-morpholin-4-ylmethylideneamino]-4,6-dihydrothieno[2,3-c]pyridine-3-carbonitrile
5,5,7,7-Tetramethyl-2-[(morpholin-4-ylmethylene)-amino]-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carbonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.0±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.76
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 6.70
    ACD/KOC (pH 7.4): 90.13
    Polar Surface Area: 89 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 266.0±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  724.1
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7901e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.709E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3349
   Biowin2 (Non-Linear Model)     :   0.0555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9736  (months      )
   Biowin4 (Primary Survey Model) :   3.0295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9965
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 11.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.0415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.8549 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.489 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 Hrs
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3918
      Log Koc:  3.593 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.283E+008  hours   (3.868E+007 days)
    Half-Life from Model Lake : 1.013E+010  hours   (4.22E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.28e-005       0.758        1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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