ChemSpider 2D Image | 3-Chloro-7-ethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile | C15H19ClN4O

3-Chloro-7-ethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC15H19ClN4O
  • Average mass306.791 Da
  • Monoisotopic mass306.124725 Da
  • ChemSpider ID538123

More details:

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

2,7-Naphthyridine-4-carbonitrile, 3-chloro-7-ethyl-5,6,7,8-tetrahydro-1-(4-morpholinyl)- [ACD/Index Name]
3-Chlor-7-ethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
3-Chloro-7-ethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
3-Chloro-7-éthyl-1-(4-morpholinyl)-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
3-chloro-7-ethyl-1-(morpholin-4-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
3-Chloro-7-ethyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile
371949-77-8 [RN]
3-Chloro-7-ethyl-1-(4-morpholinyl)-5,6,7,8-tetrahydro[2,7]naphthyridine-4-carbonitrile
3-chloro-7-ethyl-1-morpholin-4-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
AC1LDIO3
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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: 523.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 13.36
ACD/KOC (pH 5.5): 172.37
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.24
ACD/KOC (pH 7.4): 416.00
Polar Surface Area: 52 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 231.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-006 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):  2059
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0323
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5874  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1815
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7541
 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):  0.000891 Pa (6.68E-006 mm Hg)
  Log Koa (Koawin est  ): 14.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1915 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405
      Log Koc:  2.607 

 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 = 0.628 (BCF = 4.246)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.443E+011  hours   (3.101E+010 days)
    Half-Life from Model Lake :  8.12E+012  hours   (3.383E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       9.1e-009        1.51         1000       
   Water     31.3            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

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