ChemSpider 2D Image | 1-[(4-Methoxyphenyl)amino]-1-oxo-2-propanyl 6-oxo-1-propyl-1,6-dihydro-3-pyridazinecarboxylate | C18H21N3O5

1-[(4-Methoxyphenyl)amino]-1-oxo-2-propanyl 6-oxo-1-propyl-1,6-dihydro-3-pyridazinecarboxylate

  • Molecular FormulaC18H21N3O5
  • Average mass359.376 Da
  • Monoisotopic mass359.148132 Da
  • ChemSpider ID16896706

More details:

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

1-[(4-Methoxyphenyl)amino]-1-oxo-2-propanyl 6-oxo-1-propyl-1,6-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
1-[(4-Methoxyphenyl)amino]-1-oxo-2-propanyl-6-oxo-1-propyl-1,6-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
3-Pyridazinecarboxylic acid, 1,6-dihydro-6-oxo-1-propyl-, 2-[(4-methoxyphenyl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]
6-Oxo-1-propyl-1,6-dihydro-3-pyridazinecarboxylate de 1-[(4-méthoxyphényl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
1-[(4-METHOXYPHENYL)CARBAMOYL]ETHYL 6-OXO-1-PROPYLPYRIDAZINE-3-CARBOXYLATE

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 117.20
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 117.20
Polar Surface Area: 97 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 287.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  105.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0927
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8407  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.1371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2633
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 13.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  5.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2434 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  577.9
      Log Koc:  2.762 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.391E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.001  years  
  Kb Half-Life at pH 7:      50.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.843 (BCF = 6.963)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.999E+009  hours   (4.166E+008 days)
    Half-Life from Model Lake : 1.091E+011  hours   (4.545E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00132         5.25         1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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