ChemSpider 2D Image | 1,5-Naphthyridin-4-ol | C8H6N2O

1,5-Naphthyridin-4-ol

  • Molecular FormulaC8H6N2O
  • Average mass146.146 Da
  • Monoisotopic mass146.048019 Da
  • ChemSpider ID195158

More details:






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

[1,5]Naphthyridin-4-ol
1,5-Naphthyridin-4-ol [ACD/Index Name] [ACD/IUPAC Name]
1,5-Naphthyridin-4-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1,5-Naphtyridin-4-ol [French] [ACD/IUPAC Name]
4-Hydroxy-1,5-naphthyridine
5423-54-1 [RN]
"1,5-NAPHTHYRIDIN-4(1H)-ONE"
"1,5-NAPHTHYRIDIN-4-OL"
"1,5-NAPHTHYRIDIN-4-OL"|"1,5-NAPHTHYRIDIN-4-OL"
[5423-54-1]
More...

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

AC-907/25004771 [DBID]
CCRIS 4693 [DBID]
NSC13205 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown solid Novochemy [NC-04868]
    • Safety:

      20/21/36/37/39 Novochemy [NC-04868]
      36/37/38 Novochemy [NC-04868]
      GHS07; GHS09 Novochemy [NC-04868]
      H332; H403 Novochemy [NC-04868]
      IRRITANT Matrix Scientific 076465
      P332+P313; P305+P351+P338 Novochemy [NC-04868]
      R52/53 Novochemy [NC-04868]
      Warning Novochemy [NC-04868]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 332.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 155.0±22.3 °C
Index of Refraction: 1.705
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 108.4±3.0 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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000701  (Modified Grain method)
    Subcooled liquid VP: 0.00328 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):  6.414e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  833 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8361e+005 mg/L
    Wat Sol (Exper. database match) =  833.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -9.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2965
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2409
   Biowin6 (MITI Non-Linear Model):   0.1063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3741
 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):  0.437 Pa (0.00328 mm Hg)
  Log Koa (Koawin est  ): 9.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-006 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.000548 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1470 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.56
      Log Koc:  1.334 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+008  hours   (8.08E+006 days)
    Half-Life from Model Lake : 2.115E+009  hours   (8.814E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.06e-005       16.3         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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