ChemSpider 2D Image | BAY-o-2820 | C16H14N2O6

BAY-o-2820

  • Molecular FormulaC16H14N2O6
  • Average mass330.292 Da
  • Monoisotopic mass330.085175 Da
  • ChemSpider ID152888

More details:

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

3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(2-nitrophenyl)-, monomethyl ester [ACD/Index Name]
3-Methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate
5-(Methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)nicotinic acid [ACD/IUPAC Name]
5-(Methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)nicotinsäure [German] [ACD/IUPAC Name]
73372-63-1 [RN]
Acide 5-(méthoxycarbonyl)-2,6-diméthyl-4-(2-nitrophényl)nicotinique [French] [ACD/IUPAC Name]
BAY-o-2820
5-Methoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)-3-pyridinecarboxylic acid
cer2
Monomethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate
More...

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

4512W12AI3 [DBID]
BRN 5618363 [DBID]
UNII:4512W12AI3 [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: 464.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 242.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-008 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):  53.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   2.18E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5911
   Biowin2 (Non-Linear Model)     :   0.8615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4957
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  2.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8169 E-12 cm3/molecule-sec
      Half-Life =     5.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.2
      Log Koc:  2.935 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.881E+012  hours   (2.034E+011 days)
    Half-Life from Model Lake : 5.325E+013  hours   (2.219E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       7.27e-008       141          1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement