ChemSpider 2D Image | MGK R 326 | C13H17NO4

MGK R 326

  • Molecular FormulaC13H17NO4
  • Average mass251.278 Da
  • Monoisotopic mass251.115753 Da
  • ChemSpider ID8369

More details:

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

136-45-8 [RN]
2,5-DIPROPYL PYRIDINE-2,5-DICARBOXYLATE
2,5-Pyridinedicarboxylate de dipropyle [French] [ACD/IUPAC Name]
2,5-Pyridinedicarboxylic acid, dipropyl ester [ACD/Index Name]
205-245-9 [EINECS]
Dipropyl 2,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dipropyl isocinchomeronate
Dipropyl pyridine-2,5-dicarboxylate
Dipropyl-2,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
Dipropylisocinchomeronate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

229600 [DBID]
ENT 17591 [DBID]
MGK 326 [DBID]
R 326 [DBID]
36169_RIEDEL [DBID]
AI3-17591 [DBID]
BRN 0229600 [DBID]
Caswell No. 400 [DBID]
ENT 17595 [DBID]
EPA Pesticide Chemical Code 047201 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 359.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.3±22.3 °C
Index of Refraction: 1.504
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.83
ACD/KOC (pH 5.5): 763.94
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.83
ACD/KOC (pH 7.4): 763.94
Polar Surface Area: 65 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 224.5±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) =  2.12
    Log Kow (Exper. database match) =  3.57
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000548  (Modified Grain method)
    Subcooled liquid VP: 0.000737 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):  20.8
       log Kow used: 3.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12530 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.711E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (exp database)
  Log Kaw used:  -7.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8217
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9244  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8417
   Biowin6 (MITI Non-Linear Model):   0.8607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4794
 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):  0.0983 Pa (0.000737 mm Hg)
  Log Koa (Koawin est  ): 11.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3355 E-12 cm3/molecule-sec
      Half-Life =     1.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.4
      Log Koc:  2.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (expkow database)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+006  hours   (4.254E+004 days)
    Half-Life from Model Lake : 1.114E+007  hours   (4.641E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00667         40.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.987           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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