ChemSpider 2D Image | 2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxylate | C20H20F4N4O5

2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxylate

  • Molecular FormulaC20H20F4N4O5
  • Average mass472.390 Da
  • Monoisotopic mass472.136993 Da
  • ChemSpider ID3974963

More details:

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

2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl-6-oxo-1-(2,3,5,6-tetrafluorphenyl)-1,4,5,6-tetrahydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
3-Pyridazinecarboxylic acid, 1,4,5,6-tetrahydro-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-, 2-[[(cyclohexylamino)carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]
6-Oxo-1-(2,3,5,6-tétrafluorophényl)-1,4,5,6-tétrahydro-3-pyridazinecarboxylate de 2-[(cyclohexylcarbamoyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.51
ACD/KOC (pH 5.5): 323.27
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.06
ACD/KOC (pH 7.4): 316.92
Polar Surface Area: 117 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 300.8±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-012 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):  0.03189
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -13.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.5431
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6677  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1379
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 19.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  3.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7813 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3174
      Log Koc:  3.502 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.436E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.529  years  
  Kb Half-Life at pH 7:      15.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.382 (BCF = 2412)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.868E+012  hours   (1.612E+011 days)
    Half-Life from Model Lake :  4.22E+013  hours   (1.758E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000455        8.62         1000       
   Water     2.36            4.32e+003    1000       
   Soil      75.8            8.64e+003    1000       
   Sediment  21.8            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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