ChemSpider 2D Image | 1,8-diamino-6-methoxy-3-morpholin-4-yl-2,7-naphthyridine-4-carbonitrile | C14H16N6O2

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

  • Molecular FormulaC14H16N6O2
  • Average mass300.316 Da
  • Monoisotopic mass300.133484 Da
  • ChemSpider ID2271767

More details:

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

1,8-Diamino-6-methoxy-3-(4-morpholinyl)-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
1,8-Diamino-6-methoxy-3-(4-morpholinyl)-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
1,8-Diamino-6-méthoxy-3-(4-morpholinyl)-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
1,8-Diamino-6-methoxy-3-(morpholin-4-yl)-2,7-naphthyridine-4-carbonitrile
1,8-diamino-6-methoxy-3-morpholin-4-yl-2,7-naphthyridine-4-carbonitrile
2,7-Naphthyridine-4-carbonitrile, 1,8-diamino-6-methoxy-3-(4-morpholinyl)- [ACD/Index Name]
452344-47-7 [RN]
CC-PMLSC-02ARJF-093:001
MFCD02348576 [MDL number]

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

MLS000048852 [DBID]
SMR000061400 [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: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 80.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 31.63
Polar Surface Area: 123 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 90.2±5.0 dyne/cm
Molar Volume: 207.4±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  268
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -20.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0234
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   2.9119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2256
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5287
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 22.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  4.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.6486 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.938 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2564
      Log Koc:  3.409 

 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 = 0.557 (BCF = 3.606)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+019  hours   (6.616E+017 days)
    Half-Life from Model Lake : 1.732E+020  hours   (7.217E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.88e-014       0.931        1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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