ChemSpider 2D Image | MFCD07798721 | C12H12N2O3

MFCD07798721

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID4523658

More details:

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

1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-methyl-4-oxo-, ethyl ester [ACD/Index Name]
13250-96-9 [RN]
236-234-7 [EINECS]
252-589-0 [EINECS]
2-Methyl-5-hydroxy-6-ethoxycarbonyl-1,8-naphthyridine
35482-56-5 [RN]
7-Méthyl-4-oxo-1,4-dihydro-1,8-naphtyridine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 4-hydroxy-7-methyl[1,8]naphthyridine-3-carboxylate
ETHYL 7-METHYL-4-OXO-1,4-DIHYDRO(1,8)NAPHTHYRIDINE-3-CARBOXYLATE
ethyl 7-methyl-4-oxo-1,4-dihydro[1,8]naphthyridine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/25005202 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.6±27.9 °C
Index of Refraction: 1.567
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.02
ACD/KOC (pH 5.5): 228.60
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.39
ACD/KOC (pH 7.4): 234.70
Polar Surface Area: 68 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 183.7±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  1953
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9379e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -12.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4843
   Biowin2 (Non-Linear Model)     :   0.5913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4054
   Biowin6 (MITI Non-Linear Model):   0.1736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2896
 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):  0.00611 Pa (4.58E-005 mm Hg)
  Log Koa (Koawin est  ): 13.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000491 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4485 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.676 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): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.81
      Log Koc:  1.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.476 (BCF = 0.3345)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+011  hours   (4.641E+009 days)
    Half-Life from Model Lake : 1.215E+012  hours   (5.063E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.72e-008       8.83         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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