ChemSpider 2D Image | Methyl 2-[(3,4-dioxo-3,4-dihydro-1-naphthalenyl)amino]benzoate | C18H13NO4

Methyl 2-[(3,4-dioxo-3,4-dihydro-1-naphthalenyl)amino]benzoate

  • Molecular FormulaC18H13NO4
  • Average mass307.300 Da
  • Monoisotopic mass307.084473 Da
  • ChemSpider ID143782

More details:

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

2-[(3,4-Dioxo-3,4-dihydro-1-naphtalényl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-((3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino)-, methyl ester
Benzoic acid, 2-[(3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(3,4-dioxo-3,4-dihydro-1-naphthalenyl)amino]benzoate [ACD/IUPAC Name]
Methyl 2-[(3,4-dioxo-3,4-dihydronaphthalen-1-yl)amino]benzoate
Methyl-2-[(3,4-dioxo-3,4-dihydro-1-naphthalinyl)amino]benzoat [German] [ACD/IUPAC Name]
114832-13-2 [RN]
13185-53-0 [RN]
cgs8515
methyl 2-((3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino)benzoate

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

CGS 8515 [DBID]
CGS-8515 [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: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.5±28.7 °C
Index of Refraction: 1.675
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.55
ACD/KOC (pH 5.5): 1074.74
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.55
ACD/KOC (pH 7.4): 1074.74
Polar Surface Area: 72 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 223.4±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-007 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):  3.204
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -12.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5417
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1864
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 17.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  2.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8427 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.793 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): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.65
      Log Koc:  1.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.492 (BCF = 310.8)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.207E+011  hours   (1.336E+010 days)
    Half-Life from Model Lake : 3.499E+012  hours   (1.458E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.2e-007        4.8          1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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