ChemSpider 2D Image | Diethyl 3,6-dihydro-1,2-pyridazinedicarboxylate | C10H16N2O4

Diethyl 3,6-dihydro-1,2-pyridazinedicarboxylate

  • Molecular FormulaC10H16N2O4
  • Average mass228.245 Da
  • Monoisotopic mass228.111008 Da
  • ChemSpider ID248289

More details:

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

1,2-diethyl 1,2,3,6-tetrahydropyridazine-1,2-dicarboxylate
1,2-Pyridazinedicarboxylic acid, 3,6-dihydro-, diethyl ester [ACD/Index Name]
3,6-Dihydro-1,2-pyridazinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
35691-30-6 [RN]
Diethyl 3,6-dihydro-1,2-pyridazinedicarboxylate [ACD/IUPAC Name]
Diethyl 3,6-dihydropyridazine-1,2-dicarboxylate
Diethyl-3,6-dihydro-1,2-pyridazindicarboxylat [German] [ACD/IUPAC Name]
358-71-4 [RN]
DIETHYL 1,2,3,6-TETRAHYDROPYRIDAZINE-1,2-DICARBOXYLATE
Diethyl pyridazine-1,2(3H,6H)-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC134994 [DBID]
ZINC00161354 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 288.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.2±28.2 °C
Index of Refraction: 1.505
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.17
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 55.17
Polar Surface Area: 59 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 190.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00338  (Modified Grain method)
    Subcooled liquid VP: 0.00522 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):  948.9
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.4421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1846
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3418
 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):  0.696 Pa (0.00522 mm Hg)
  Log Koa (Koawin est  ): 7.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-006 
       Octanol/air (Koa) model:  2.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000156 
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1110 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.3
      Log Koc:  2.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.067E+011  years  
  Kb Half-Life at pH 7: 1.067E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.666 (BCF = 4.639)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.084E+004  hours   (2118 days)
    Half-Life from Model Lake : 5.547E+005  hours   (2.311E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0457          0.945        1000       
   Water     33.4            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 843 hr

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