ChemSpider 2D Image | Capsaicin | C18H27NO3

Capsaicin

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID1265957
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(1Z,6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenimidic acid [ACD/IUPAC Name]
(1Z,6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenimidsäure [German] [ACD/IUPAC Name]
(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamid [German] [ACD/IUPAC Name]
(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamide [ACD/IUPAC Name]
(6E)-N-(4-Hydroxy-3-méthoxybenzyl)-8-méthyl-6-nonénamide [French] [ACD/IUPAC Name]
(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamid [German]
(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
(E)-8-Methyl-N-vanillyl-6-nonenamide
(E)-Capsaicin
(E)-N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12084_FLUKA [DBID]
21748_FLUKA [DBID]
21750_FLUKA [DBID]
360376_ALDRICH [DBID]
BRN 2816484 [DBID]
C06866 [DBID]
Caswell No. 158 [DBID]
CCRIS 1588 [DBID]
D00250 [DBID]
EPA Pesticide Chemical Code 070701 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      crystalline white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 150 mg kg-1, SKN-MUS LD50 > 512 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      25-37/38-41-42/43 LKT Labs [C0266]
      Danger Biosynth C-1700
      GHS06; GHS08 Biosynth C-1700
      H301 H315 H317 H318 H334 H335 LKT Labs [C0266]
      H301; H311; H315; H319; H331; H335; H371 Biosynth C-1700
      IRRITANT Matrix Scientific 098839
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T LKT Labs [C0266]
      UN 2811 6.1/PG 2 LKT Labs [C0266]
    • Compound Source:

      Capsicum spp Microsource [01501128]
      Pungent principle of various Capsicum spp. (Solanaceae) Zerenex Molecular [ZBioX-0487]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0487]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 469.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.9±31.5 °C
Index of Refraction: 1.508
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 21.80
ACD/KOC (pH 5.5): 153.12
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 22.87
ACD/KOC (pH 7.4): 160.64
Polar Surface Area: 62 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 297.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 3.12E-008 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):  4.409
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0600
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3192
   Biowin6 (MITI Non-Linear Model):   0.1645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2143
 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):  4.16E-006 Pa (3.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6632 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 121.2632 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.373E+004
      Log Koc:  4.641 

 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 = 2.377 (BCF = 238.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.839E+009  hours   (4.099E+008 days)
    Half-Life from Model Lake : 1.073E+011  hours   (4.472E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       1.78e-006       1.09         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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