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Search term: MF = 'C_{19}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | Ethyl {[5-cyano-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl}acetate | C19H25N3O4S

Ethyl {[5-cyano-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl}acetate

  • Molecular FormulaC19H25N3O4S
  • Average mass391.484 Da
  • Monoisotopic mass391.156586 Da
  • ChemSpider ID875084

More details:

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

{[5-Cyano-3,3-diméthyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-cyano-3,4-dihydro-3,3-dimethyl-8-(4-morpholinyl)-1H-pyrano[3,4-c]pyridin-6-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[5-cyano-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl}acetate [ACD/IUPAC Name]
ethyl {[5-cyano-3,3-dimethyl-8-(morpholin-4-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl}acetate
Ethyl-{[5-cyan-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
204775-50-8 [RN]
ethyl 2-(5-cyano-3,3-dimethyl-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[4,3-d]pyridin-6-ylthio)acetate
ethyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate

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

AG-690/36272008 [DBID]
CDS1_002023 [DBID]
ChemDiv1_008423 [DBID]
DivK1c_003063 [DBID]
EU-0075772 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 102.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.68
    ACD/KOC (pH 5.5): 1010.99
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.68
    ACD/KOC (pH 7.4): 1011.03
    Polar Surface Area: 110 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 302.3±5.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  5.574
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13120 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1415
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6186  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0173
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0705
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  1.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.4960 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.71
      Log Koc:  1.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.579 (BCF = 37.92)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.927E+012  hours   (1.636E+011 days)
    Half-Life from Model Lake : 4.284E+013  hours   (1.785E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       2.52e-008       1.39         1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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