ChemSpider 2D Image | 8-Quinolinyl 3-methyl-4-nitrobenzoate | C17H12N2O4

8-Quinolinyl 3-methyl-4-nitrobenzoate

  • Molecular FormulaC17H12N2O4
  • Average mass308.288 Da
  • Monoisotopic mass308.079712 Da
  • ChemSpider ID602862

More details:

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

3-Méthyl-4-nitrobenzoate de 8-quinoléinyle [French] [ACD/IUPAC Name]
3-Methyl-4-nitro-benzoic acid quinolin-8-yl ester
8-Chinolinyl-3-methyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
8-Quinolinyl 3-methyl-4-nitrobenzoate [ACD/IUPAC Name]
Benzoic acid, 3-methyl-4-nitro-, 8-quinolinyl ester [ACD/Index Name]
3-methyl-4-nitro-benzoic acidquinolin-8-yl ester
5509-89-7 [RN]
8-quinolinyl 4-nitro-3-methylbenzoate
8-quinolyl 3-methyl-4-nitrobenzoate
quinolin-8-yl 3-methyl-4-nitrobenzoate

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

A1345/0060713 [DBID]
AG-205/36915025 [DBID]
BAS 00463877 [DBID]
ZINC00063217 [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: 532.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.1±28.7 °C
Index of Refraction: 1.669
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 293.97
ACD/KOC (pH 5.5): 2034.15
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.06
ACD/KOC (pH 7.4): 2034.73
Polar Surface Area: 85 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 228.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  4.081
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5246
   Biowin2 (Non-Linear Model)     :   0.6854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0665
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4368
 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):  5.83E-005 Pa (4.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0515 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3676 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.655E+004
      Log Koc:  4.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.326E+001  L/mol-sec
  Kb Half-Life at pH 8:      14.514  hours  
  Kb Half-Life at pH 7:       6.048  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.041 (BCF = 109.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+008  hours   (5.999E+006 days)
    Half-Life from Model Lake : 1.571E+009  hours   (6.545E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000189        20.8         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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