ChemSpider 2D Image | 1,8-Diamino-3-(diethylamino)-6-ethoxy-2,7-naphthyridine-4-carbonitrile | C15H20N6O

1,8-Diamino-3-(diethylamino)-6-ethoxy-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC15H20N6O
  • Average mass300.359 Da
  • Monoisotopic mass300.169861 Da
  • ChemSpider ID636031

More details:

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

1,8-Diamino-3-(diethylamino)-6-ethoxy-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
1,8-Diamino-3-(diethylamino)-6-ethoxy-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
1,8-Diamino-3-(diéthylamino)-6-éthoxy-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
2,7-Naphthyridine-4-carbonitrile, 1,8-diamino-3-(diethylamino)-6-ethoxy- [ACD/Index Name]
1,8-diamino-3-(diethylamino)-6-ethoxypyridino[3,4-c]pyridine-4-carbonitrile
CC-PMLSC-02ARJF-071:001

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 16.23
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.59
ACD/KOC (pH 7.4): 236.07
Polar Surface Area: 114 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 236.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-010  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  6.907
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -18.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3707
   Biowin2 (Non-Linear Model)     :   0.4010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8702  (months      )
   Biowin4 (Primary Survey Model) :   2.9215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1571
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8726
 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):  5.45E-006 Pa (4.09E-008 mm Hg)
  Log Koa (Koawin est  ): 21.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  8.51E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8804 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.242E+004
      Log Koc:  4.628 

 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 = 1.989 (BCF = 97.57)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.655E+016  hours   (1.939E+015 days)
    Half-Life from Model Lake : 5.078E+017  hours   (2.116E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       3.26e-012       1.15         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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