ChemSpider 2D Image | 6-{[(2E)-3-Chloro-2-buten-1-yl]sulfanyl}-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C19H24ClN3O2S

6-{[(2E)-3-Chloro-2-buten-1-yl]sulfanyl}-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC19H24ClN3O2S
  • Average mass393.931 Da
  • Monoisotopic mass393.127777 Da
  • ChemSpider ID4563233

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 6-[[(2E)-3-chloro-2-buten-1-yl]thio]-3,4-dihydro-3,3-dimethyl-8-(4-morpholinyl)- [ACD/Index Name]
6-{[(2E)-3-Chlor-2-buten-1-yl]sulfanyl}-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-{[(2E)-3-Chloro-2-buten-1-yl]sulfanyl}-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
6-{[(2E)-3-Chloro-2-butén-1-yl]sulfanyl}-3,3-diméthyl-8-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
488801-26-9 [RN]
6-(3-Chloro-but-2-enylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
6-[(E)-3-chlorobut-2-enyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
6-{[(2E)-3-chlorobut-2-en-1-yl]sulfanyl}-3,3-dimethyl-8-(morpholin-4-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

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

BAS 07769614 [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: 574.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.2±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 105.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1363.72
    ACD/KOC (pH 5.5): 6101.40
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1363.78
    ACD/KOC (pH 7.4): 6101.67
    Polar Surface Area: 84 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 303.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.1833
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4282
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5654  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4105
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3565
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2461 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.057306 E-17 cm3/molecule-sec
      Half-Life =     1.084 Days (at 7E11 mol/cm3)
      Half-Life =     26.013 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  882.3
      Log Koc:  2.946 

 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 = 2.902 (BCF = 798.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.421E+009  hours   (3.509E+008 days)
    Half-Life from Model Lake : 9.186E+010  hours   (3.828E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       5.21e-006       1.19         1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.88            3.89e+004    0          
     Persistence Time: 8.82e+003 hr

    Click to predict properties on the Chemicalize site


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