ChemSpider 2D Image | E-Capsaicin | C18H27NO3

E-Capsaicin

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID2452

More details:






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

(E)-Capsaicin
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl- [ACD/Index Name]
E-Capsaicin
N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzyl)-8-méthyl-6-nonénamide [French] [ACD/IUPAC Name]
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
(E)-Capsaicin;Zostrix, Qutenza, Axsain, (E)-Capsaicin, Transacin, Capsidol
404-86-4 [RN]
7553-53-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000468 [DBID]
Bio1_000957 [DBID]
Bio1_001446 [DBID]
Bio2_000268 [DBID]
Bio2_000748 [DBID]
DivK1c_000354 [DBID]
KBio1_000354 [DBID]
KBio2_000268 [DBID]
KBio2_000783 [DBID]
KBio2_002836 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 511.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 263.1±30.1 °C
    Index of Refraction: 1.524
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.09
    ACD/KOC (pH 5.5): 1375.07
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.35
    ACD/KOC (pH 7.4): 1369.07
    Polar Surface Area: 59 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 293.2±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) =  4.00
    
     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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