Found 1873 results

Search term: MF = 'C_{19}H_{28}N_{4}OS'
ChemSpider 2D Image | 3-Isopropylsulfanyl-6,6,7-trimethyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile | C19H28N4OS

3-Isopropylsulfanyl-6,6,7-trimethyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile

  • Molecular FormulaC19H28N4OS
  • Average mass360.517 Da
  • Monoisotopic mass360.198395 Da
  • ChemSpider ID3018065

More details:

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

2,7-Naphthyridine-4-carbonitrile, 5,6,7,8-tetrahydro-6,6,7-trimethyl-3-[(1-methylethyl)thio]-1-(4-morpholinyl)- [ACD/Index Name]
3-(Isopropylsulfanyl)-6,6,7-trimethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-6,6,7-trimethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-6,6,7-triméthyl-1-(4-morpholinyl)-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-6,6,7-trimethyl-1-(morpholin-4-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
3-Isopropylsulfanyl-6,6,7-trimethyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile
2,3,3-trimethyl-6-(methylethylthio)-8-morpholin-4-yl-1,2,3,4-tetrahydropyridino[3,4-c]pyridine-5-carbonitrile
3-(isopropylthio)-6,6,7-trimethyl-1-morpholino-5,8-dihydro-2,7-naphthyridine-4-carbonitrile
372153-06-5 [RN]
6,6,7-trimethyl-1-(morpholin-4-yl)-3-(propan-2-ylsulfanyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000552515 [DBID]
SMR000146030 [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: 528.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 59.19
    ACD/KOC (pH 5.5): 418.52
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 260.70
    ACD/KOC (pH 7.4): 1843.29
    Polar Surface Area: 78 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 300.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  205.8
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0594
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5875  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5218  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3980
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0762
 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):  7.19E-005 Pa (5.39E-007 mm Hg)
  Log Koa (Koawin est  ): 16.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.601 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.7200 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2836
      Log Koc:  3.453 

 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 = 1.240 (BCF = 17.38)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.766E+012  hours   (3.652E+011 days)
    Half-Life from Model Lake : 9.562E+013  hours   (3.984E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.11e-009       1.53         1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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