ChemSpider 2D Image | 1,8-diamino-6-ethoxy-3-morpholin-4-yl-2,7-naphthyridine-4-carbonitrile | C15H18N6O2

1,8-diamino-6-ethoxy-3-morpholin-4-yl-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC15H18N6O2
  • Average mass314.342 Da
  • Monoisotopic mass314.149109 Da
  • ChemSpider ID636027

More details:

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

1,8-Diamino-6-ethoxy-3-(4-morpholinyl)-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
1,8-Diamino-6-ethoxy-3-(4-morpholinyl)-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
1,8-Diamino-6-éthoxy-3-(4-morpholinyl)-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
1,8-diamino-6-ethoxy-3-(morpholin-4-yl)-2,7-naphthyridine-4-carbonitrile
1,8-diamino-6-ethoxy-3-morpholin-4-yl-2,7-naphthyridine-4-carbonitrile
2,7-Naphthyridine-4-carbonitrile, 1,8-diamino-6-ethoxy-3-(4-morpholinyl)- [ACD/Index Name]
1,8-diamino-6-ethoxy-3-morpholin-4-ylpyridino[3,4-c]pyridine-4-carbonitrile
459153-40-3 [RN]
CC-PMLSC-02ARJF-091:001
cid_728280
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000055261 [DBID]
SMR000061745 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.2±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 43.22
Polar Surface Area: 123 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 223.6±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-011  (Modified Grain method)
    Subcooled liquid VP: 9.21E-009 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):  84.41
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -20.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0167
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8306  (months      )
   Biowin4 (Primary Survey Model) :   2.8916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2180
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5027
 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):  1.23E-006 Pa (9.21E-009 mm Hg)
  Log Koa (Koawin est  ): 22.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  9.33E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.9924 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.407 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4728
      Log Koc:  3.675 

 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 = 0.935 (BCF = 8.613)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+019  hours   (5.101E+017 days)
    Half-Life from Model Lake : 1.335E+020  hours   (5.564E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       8.14e-014       0.914        1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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