ChemSpider 2D Image | Dimethyl 4-{2-[(4-carbamoyl-2-oxido-1,2,5-oxadiazol-3-yl)methoxy]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C21H22N4O8

Dimethyl 4-{2-[(4-carbamoyl-2-oxido-1,2,5-oxadiazol-3-yl)methoxy]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC21H22N4O8
  • Average mass458.421 Da
  • Monoisotopic mass458.143768 Da
  • ChemSpider ID8727224

More details:

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

3,5-Pyridinedicarboxylic acid, 4-[2-[[4-(aminocarbonyl)-2-oxido-1,2,5-oxadiazol-3-yl]methoxy]phenyl]-1,4-dihydro-2,6-dimethyl-, dimethyl ester [ACD/Index Name]
4-{2-[(4-Carbamoyl-2-oxydo-1,2,5-oxadiazol-3-yl)méthoxy]phényl}-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-{2-[(4-carbamoyl-2-oxido-1,2,5-oxadiazol-3-yl)methoxy]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-{2-[(4-carbamoyl-2-oxido-1,2,5-oxadiazol-3-yl)methoxy]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 653.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.3±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 111.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.69
ACD/KOC (pH 5.5): 335.17
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.76
ACD/KOC (pH 7.4): 336.08
Polar Surface Area: 168 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 313.4±7.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 9.26E-013 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):  14.27
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.414E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4277
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3570
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1785
 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):  1.23E-010 Pa (9.26E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.5620 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1993
      Log Koc:  3.300 

 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 = 1.066 (BCF = 11.65)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.693E+013  hours   (7.053E+011 days)
    Half-Life from Model Lake : 1.847E+014  hours   (7.694E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00116         0.893        1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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