ChemSpider 2D Image | WS1228A | C11H17N3O

WS1228A

  • Molecular FormulaC11H17N3O
  • Average mass207.272 Da
  • Monoisotopic mass207.137161 Da
  • ChemSpider ID7851228

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-nitroso-2-[(2E,4E,7E)-undeca-2,4,7-trien-1-ylidene]hydrazine
(3E)-1-Oxo-3-[(2E,4E,7E)-2,4,7-undecatrien-1-yliden]triazan [German] [ACD/IUPAC Name]
(3E)-1-Oxo-3-[(2E,4E,7E)-2,4,7-undecatrien-1-ylidene]triazane [ACD/IUPAC Name]
(3E)-1-Oxo-3-[(2E,4E,7E)-2,4,7-undécatrién-1-ylidène]triazane [French] [ACD/IUPAC Name]
2,4,7-Undecatrienal nitrosohydrazone
2,4,7-Undecatrienal, 2-nitrosohydrazone, (1E,2E,4E,7E)- [ACD/Index Name]
6M6D4602I5
76896-80-5 [RN]
MFCD00798237
Triacsin C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
FR-911190 [DBID]
T4540_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by in hibiting the de novo synthesis of glycerolipids and cholesterol esters. ChEBI CHEBI:144441

    • Bio Activity:

      Enzymes Tocris Bioscience 2472
      Inhibitor of acyl-CoA synthetase Tocris Bioscience 2472
      Inhibitor of acyl-CoA synthetase. Inhibits lipid synthesis and cell proliferation in Raji lymphoma cells. Induces apoptosis in cancer cell lines and inhibits human lung cancer cell xenograft tumor gro wth in mice. Tocris Bioscience 2472
      Inhibitor of acyl-CoA synthetase. Inhibits lipid synthesis and cell proliferation in Raji lymphoma cells. Induces apoptosis in cancer cell lines and inhibits human lung cancer cell xenograft tumor growth in mice. Tocris Bioscience 2472
      Other Synthases/Synthetases Tocris Bioscience 2472
      Synthases/Synthetases Tocris Bioscience 2472

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

Density: 0.9±0.1 g/cm3
Boiling Point: 320.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.7±28.7 °C
Index of Refraction: 1.485
Molar Refractivity: 63.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 313.45
ACD/KOC (pH 5.5): 2129.89
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.45
ACD/KOC (pH 7.4): 2129.89
Polar Surface Area: 54 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 220.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.00395 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):  62.77
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.431E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -3.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7573
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0395  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2306
   Biowin6 (MITI Non-Linear Model):   0.1112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0902
 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):  0.527 Pa (0.00395 mm Hg)
  Log Koa (Koawin est  ): 6.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-006 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  8.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.7389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 274.3389 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.871 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.072 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    36.672 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    31.735 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 1.830 (BCF = 67.58)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.52  hours   (3.313 days)
    Half-Life from Model Lake :      988.2  hours   (41.17 days)

 Removal In Wastewater Treatment:
    Total removal:               9.59  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.89  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0409          0.374        1000       
   Water     24.5            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.713           3.24e+003    0          
     Persistence Time: 455 hr

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