ChemSpider 2D Image | RHC80267 | C20H34N4O4

RHC80267

  • Molecular FormulaC20H34N4O4
  • Average mass394.508 Da
  • Monoisotopic mass394.257996 Da
  • ChemSpider ID4887

More details:






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

(1,6-Hexandiyldiimino)bis{[(cyclohexylidenamino)oxy]methanon} [German] [ACD/IUPAC Name]
(1,6-Hexanediyldiimino)bis{[(cyclohexylideneamino)oxy]methanone} [ACD/IUPAC Name]
(1,6-Hexanediyldiimino)bis{[(cyclohexylidèneamino)oxy]méthanone} [French] [ACD/IUPAC Name]
(Hexane-1,6-diyldiimino)bis{[(cyclohexylideneamino)oxy]methanone}
Cyclohexanone, O,O'-[1,6-hexanediylbis(iminocarbonyl)]oxime [ACD/Index Name]
RHC80267
(cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate
[83654-05-1]
1,1?-[O,O?-[1,6-hexanediylbis(iminocarbonyl)]dioxime]
1,1’-[O,O’-[1,6-hexanediylbis(iminocarbonyl)]dioxime]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000295 [DBID]
Bio1_000784 [DBID]
Bio1_001273 [DBID]
Bio2_000377 [DBID]
Bio2_000857 [DBID]
CBiol_002009 [DBID]
KBio2_000414 [DBID]
KBio2_002982 [DBID]
KBio2_005550 [DBID]
KBio3_000787 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Biology Tocris Bioscience 1842
      Cell Metabolism Tocris Bioscience 1842
      Diacylglycerol lipase inhibitor Tocris Bioscience 1842
      Inhibitor of diacylglycerol lipase (IC50 values are 1.1 and 4 ?M in rat cardiac myocytes and canine platelets respectively). Weakly inhibits phospholipases C and A2. Potentiates acetylcholine evoked r elaxation in mesenteric arteries by the inhibition of cholinesterase activity (IC50 = 4 ?M). Tocris Bioscience 1842
      Inhibitor of diacylglycerol lipase (IC50 values are 1.1 and 4 ?M in rat cardiac myocytes and canine platelets respectively). Weakly inhibits phospholipases C and A2. Potentiates acetylcholine evoked relaxation in mesenteric arteries by the inhibition of cholinesterase activity (IC50 = 4 ?M). Tocris Bioscience 1842
      Inhibitor of diacylglycerol lipase (IC50 values are 1.1 and 4 muM in rat cardiac myocytes and canine platelets respectively). Weakly inhibits phospholipases C and A2. Potentiates acetylcholine evoked relaxation in mesenteric arteries by the inhibition of cholinesterase activity (IC50 = 4 muM). Tocris Bioscience 1842
      Lipid Metabolism Tocris Bioscience 1842
      Other Lipid Metabolism Tocris Bioscience 1842

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 106.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.57
ACD/KOC (pH 5.5): 1552.77
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.57
ACD/KOC (pH 7.4): 1552.77
Polar Surface Area: 101 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 323.8±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-007 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):  0.0396
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5597
   Biowin2 (Non-Linear Model)     :   0.0696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2081
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  0.578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4150 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.745E+005
      Log Koc:  5.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.500E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.274  years  
  Kb Half-Life at pH 7:      62.743  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.738 (BCF = 5472)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+005  hours   (8103 days)
    Half-Life from Model Lake : 2.122E+006  hours   (8.84E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0535          6.05         1000       
   Water     4.7             900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  47.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr




                    

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