ChemSpider 2D Image | (3R)-2-{(2S)-2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl}-N-[(3S,4S)-3-methyl-5-oxo-4-heptanyl]hexahydro-3-pyridazinecarboxamide | C22H40N4O5

(3R)-2-{(2S)-2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl}-N-[(3S,4S)-3-methyl-5-oxo-4-heptanyl]hexahydro-3-pyridazinecarboxamide

  • Molecular FormulaC22H40N4O5
  • Average mass440.577 Da
  • Monoisotopic mass440.299866 Da
  • ChemSpider ID8496501
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R)-2-{(2S)-2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl}-N-[(3S,4S)-3-methyl-5-oxo-4-heptanyl]hexahydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
(3R)-2-{(2S)-2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl}-N-[(3S,4S)-3-methyl-5-oxo-4-heptanyl]hexahydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
(3R)-2-{(2S)-2-[2-(Hydroxyamino)-2-oxoéthyl]heptanoyl}-N-[(3S,4S)-3-méthyl-5-oxo-4-heptanyl]hexahydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
1(2H)-Pyridazinebutanamide, tetrahydro-N-hydroxy-6-[[[(1S,2S)-2-methyl-1-(1-oxopropyl)butyl]amino]carbonyl]-γ-oxo-β-pentyl-, (βS,6R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.502
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.74
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 141.87
Polar Surface Area: 128 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 397.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-019  (Modified Grain method)
    Subcooled liquid VP: 1.48E-016 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):  372.9
       log Kow used: 0.77 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -20.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8632
   Biowin2 (Non-Linear Model)     :   0.6973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4601
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3959
 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):  1.97E-014 Pa (1.48E-016 mm Hg)
  Log Koa (Koawin est  ): 20.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+008 
       Octanol/air (Koa) model:  2.08E+008 
   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 = 150.6072 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 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    :  1.773E+005
      Log Koc:  5.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.229E+018  hours   (3.012E+017 days)
    Half-Life from Model Lake : 7.886E+019  hours   (3.286E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.14e-005       1.7          1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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