ChemSpider 2D Image | MFCD07801036 | C13H11NO5

MFCD07801036

  • Molecular FormulaC13H11NO5
  • Average mass261.230 Da
  • Monoisotopic mass261.063721 Da
  • ChemSpider ID4371730

More details:

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

2,3-Quinolinedicarboxylic acid, 1,4-dihydro-4-oxo-, dimethyl ester [ACD/Index Name]
4-Oxo-1,4-dihydro-2,3-quinoléinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-oxo-1,4-dihydro-2,3-quinolinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-oxo-1,4-dihydro-2,3-chinolindicarboxylat [German] [ACD/IUPAC Name]
MFCD07801036
4-Oxo-1,4-dihydro-quinoline-2,3-dicarboxylic acid dimethyl ester
61707-70-8 [RN]
dimethyl 4-oxo-1,4-dihydroquinoline-2,3-dicarboxylate
methyl 2-(methoxycarbonyl)-4-oxohydroquinoline-3-carboxylate
SBB013081

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

A4138/0176406 [DBID]
ZERO/004930 [DBID]
ZINC04344208 [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: 386.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.6±27.9 °C
Index of Refraction: 1.570
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.52
ACD/KOC (pH 5.5): 187.57
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.52
ACD/KOC (pH 7.4): 187.57
Polar Surface Area: 82 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 193.3±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-006  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  1050
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24768 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 :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6162
   Biowin6 (MITI Non-Linear Model):   0.5007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0308
 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):  0.00517 Pa (3.88E-005 mm Hg)
  Log Koa (Koawin est  ): 12.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1516 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.045 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): 0.0324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.377 (BCF = 0.4199)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.57E+009  hours   (3.154E+008 days)
    Half-Life from Model Lake : 8.259E+010  hours   (3.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.46e-006       5.86         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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