ChemSpider 2D Image | Pellitorin | C14H25NO

Pellitorin

  • Molecular FormulaC14H25NO
  • Average mass223.354 Da
  • Monoisotopic mass223.193619 Da
  • ChemSpider ID4477066

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
(2E,4E)-N-Isobutyl-2,4-decadienamid [German] [ACD/IUPAC Name]
(2E,4E)-N-Isobutyl-2,4-decadienamide [ACD/IUPAC Name]
(2E,4E)-N-Isobutyl-2,4-décadiénamide [French] [ACD/IUPAC Name]
(2E,4E)-N-Isobutyldeca-2,4-dienamide
18836-52-7 [RN]
2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)- [ACD/Index Name]
E,E-N-Isobutyl-2,4-decadienamide
Pellitorin
pellitorine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8IS5231171 [DBID]
AI3-19560 [DBID]
AIDS210374 [DBID]
AIDS-210374 [DBID]
BRN 1725967 [DBID]
UNII:8IS5231171 [DBID]
UNII-8IS5231171 [DBID]
  • References
  • Miscellaneous

    • Bio Activity:

      ACAT (Acyl-CoA cholesteryl acyl transferase) inhibitor. Tingling-inducing agent. Hello Bio HB4019
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB4019
      Enzymes/Transferase/ACAT Hello Bio HB4019
      Tingling-inducing agent. Excellent stable model compound for sensory studies. Exerts same profile as the unstable compound hydroxy-alpha-sanshool. Shows larvicidal, antimycobacterial and antituberculosis activity. alpha-Glucosidase inhibitor used in diabetes mellitus, cancer, infection and inflammatory research. ACAT (Acyl-CoA cholesteryl acyl transferase) inhibitor. Potential anti-cancer lead compound. Anti-thrombotic. Anti-septic. Antiprotozoal, antimalarial activity. Hello Bio HB4019

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 224.6±5.3 °C
Index of Refraction: 1.470
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.83
ACD/KOC (pH 5.5): 2884.52
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.83
ACD/KOC (pH 7.4): 2884.52
Polar Surface Area: 29 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 253.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-006  (Modified Grain method)
    Subcooled liquid VP: 7.15E-005 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):  8.513
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9497  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.3065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6182
 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):  0.00953 Pa (7.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.000512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9219 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5796
      Log Koc:  3.763 

 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 = 2.536 (BCF = 343.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4706  hours   (196.1 days)
    Half-Life from Model Lake : 5.146E+004  hours   (2144 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           2.19         1000       
   Water     22.8            360          1000       
   Soil      72.5            720          1000       
   Sediment  4.5             3.24e+003    0          
     Persistence Time: 495 hr

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