Found 4081 results

Search term: MF = 'C_{18}H_{26}N_{4}OS'
ChemSpider 2D Image | 3-Ethylsulfanyl-6,6,7-trimethyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile | C18H26N4OS

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

  • Molecular FormulaC18H26N4OS
  • Average mass346.490 Da
  • Monoisotopic mass346.182739 Da
  • ChemSpider ID799589

More details:

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

2,7-Naphthyridine-4-carbonitrile, 3-(ethylthio)-5,6,7,8-tetrahydro-6,6,7-trimethyl-1-(4-morpholinyl)- [ACD/Index Name]
3-(Ethylsulfanyl)-6,6,7-trimethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
3-(Ethylsulfanyl)-6,6,7-trimethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
3-(Éthylsulfanyl)-6,6,7-triméthyl-1-(4-morpholinyl)-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
3-(ethylsulfanyl)-6,6,7-trimethyl-1-(morpholin-4-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
3-Ethylsulfanyl-6,6,7-trimethyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile
263413-41-8 [RN]
3-ethylsulfanyl-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridine-4-carbonitrile
6-ethylthio-2,3,3-trimethyl-8-morpholin-4-yl-1,2,3,4-tetrahydropyridino[3,4-c]pyridine-5-carbonitrile

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

MLS000552517 [DBID]
SMR000146032 [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: 524.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.8±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 31.48
    ACD/KOC (pH 5.5): 258.20
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 153.55
    ACD/KOC (pH 7.4): 1259.65
    Polar Surface Area: 78 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 283.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  568.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -14.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0527
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6185  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5420  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2566
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8048
 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):  9.35E-005 Pa (7.01E-007 mm Hg)
  Log Koa (Koawin est  ): 16.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  7.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7059 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1835
      Log Koc:  3.264 

 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 = 0.919 (BCF = 8.29)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+013  hours   (4.742E+011 days)
    Half-Life from Model Lake : 1.242E+014  hours   (5.173E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.03e-009       1.61         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement