ChemSpider 2D Image | 5-Methyl-7-propyl-1,6-naphthyridin-2(1H)-one | C12H14N2O

5-Methyl-7-propyl-1,6-naphthyridin-2(1H)-one

  • Molecular FormulaC12H14N2O
  • Average mass202.252 Da
  • Monoisotopic mass202.110611 Da
  • ChemSpider ID14333561

More details:

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

1,6-Naphthyridin-2(1H)-one, 5-methyl-7-propyl- [ACD/Index Name]
5-Methyl-7-propyl-1,6-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
5-Methyl-7-propyl-1,6-naphthyridin-2(1H)-one [ACD/IUPAC Name]
5-Méthyl-7-propyl-1,6-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
146720-80-1 [RN]
TXW

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

Density: 1.1±0.0 g/cm3
Boiling Point: 365.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 61.2±0.0 kJ/mol
Flash Point: 175.0±0.0 °C
Index of Refraction: 1.561
Molar Refractivity: 58.6±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 12.38
ACD/KOC (pH 5.5): 113.65
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 98.73
ACD/KOC (pH 7.4): 906.59
Polar Surface Area: 42 Å2
Polarizability: 23.2±0.0 10-24cm3
Surface Tension: 43.9±0.0 dyne/cm
Molar Volume: 180.9±0.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-005 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):  184.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3727.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8162
   Biowin2 (Non-Linear Model)     :   0.9125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.1112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1197
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 12.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2483 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.029 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733
      Log Koc:  2.865 

 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 = 1.432 (BCF = 27.03)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+008  hours   (1.865E+007 days)
    Half-Life from Model Lake : 4.884E+009  hours   (2.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.54e-005       3.1          1000       
   Water     14              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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