ChemSpider 2D Image | MFCD01829392 | C16H13NO3

MFCD01829392

  • Molecular FormulaC16H13NO3
  • Average mass267.279 Da
  • Monoisotopic mass267.089539 Da
  • ChemSpider ID533369

More details:

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

4-Oxo-1,4-dihydrobenzo[h]quinoléine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
71083-13-1 [RN]
Benzo[h]quinoline-3-carboxylic acid, 1,4-dihydro-4-oxo-, ethyl ester [ACD/Index Name]
benzo[h]quinoline-3-carboxylic acid, 4-hydroxy-, ethyl ester
ethyl 4-hydroxybenzo[h]quinoline-3-carboxylate
ETHYL 4-OXO-1,4-DIHYDROBENZO(H)QUINOLINE-3-CARBOXYLATE
Ethyl 4-oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-oxo-1,4-dihydrobenzo[h]chinolin-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01829392
TCMDC-123857
More...

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

BAS 01120021 [DBID]
BIM-0036027.P001 [DBID]
CBMicro_035993 [DBID]
ChemDiv2_000411 [DBID]
EU-0077070 [DBID]
ZINC00037692 [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: 440.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.9±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 55 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 208.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  123.9
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.561 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 :   5.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -10.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.7176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  4.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2081 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 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): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1290
      Log Koc:  3.111 

 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 = 0.429 (BCF = 2.687)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+009  hours   (7.372E+007 days)
    Half-Life from Model Lake :  1.93E+010  hours   (8.042E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       6.48e-006       2.86         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement