ChemSpider 2D Image | Nonivamide | C17H27NO3

Nonivamide

  • Molecular FormulaC17H27NO3
  • Average mass293.401 Da
  • Monoisotopic mass293.199097 Da
  • ChemSpider ID2891

More details:

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

(1Z)-N-(4-Hydroxy-3-methoxybenzyl)nonanimidic acid [ACD/IUPAC Name]
(1Z)-N-(4-Hydroxy-3-methoxybenzyl)nonanimidsäure [German] [ACD/IUPAC Name]
2144300 [Beilstein]
219-484-1 [EINECS]
2444-46-4 [RN]
Acide (1Z)-N-(4-hydroxy-3-méthoxybenzyl)nonanimidique [French] [ACD/IUPAC Name]
MFCD00017286 [MDL number]
N-(4-Hydroxy-3-methoxybenzyl)nonanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzyl)nonanamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzyl)nonanamide [French] [ACD/IUPAC Name]
More...

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

4758 [DBID]
RA5955000 [DBID]
S846B891OR [DBID]
76390_FLUKA [DBID]
BRN 2144300 [DBID]
C132_SIGMA [DBID]
CHEBI:46936 [DBID]
DivK1c_006895 [DBID]
EU-0101218 [DBID]
FEMA 2787 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 5110 mg kg-1, ORL-MUS LD50 170 mg kg-1, IPR-MUS LD50 8 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, gloves, adequate venatilation. OU Chemical Safety Data (No longer updated) More details

    • Target Organs:

      TRP/TRPV Channel inhibitor TargetMol T1321

    • Chemical Class:

      A capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46936, CHEBI:46936

    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-17568
      Membrane Tranporter/Ion Channel; MedChem Express HY-17568
      Membrane Transporter/Ion Channel TargetMol T1321
      Nonivamide(Pseudocapsaicin) is a naturally occuring analog of Capsaicin isolated from peppers, described to produce effects similar to Capsaicin as an agonist of the VR1 (TRPV1). MedChem Express
      Nonivamide(Pseudocapsaicin) is a naturally occuring analog of Capsaicin isolated from peppers, described to produce effects similar to Capsaicin as an agonist of the VR1 (TRPV1).; IC50 value:; Target: TRPV1 ; Nonivamide(Pseudocapsaicin) is demonstrated to stimulate afferent neurons with about half the potency of Capsaicin. MedChem Express HY-17568
      Nonivamide(Pseudocapsaicin) is a naturally occuring analog of Capsaicin isolated from peppers, described to produce effects similar to Capsaicin as an agonist of the VR1 (TRPV1).;IC50 value:;Target: TRPV1 Nonivamide(Pseudocapsaicin) is demonstrated to stimulate afferent neurons with about half the potency of Capsaicin. Agonism of the VR1 (TRPV1) receptor by Nonivamide was demonstrated to induce the release of Ca2+ from the endoplasmic reticulum (ER) of human lung cells, producing ER stress and cell death. MedChem Express HY-17568
      TRP Channel MedChem Express HY-17568
      TRP Channel TargetMol T1321
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 251.8±25.9 °C
Index of Refraction: 1.514
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.68
ACD/KOC (pH 5.5): 2896.77
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.58
ACD/KOC (pH 7.4): 2884.15
Polar Surface Area: 59 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 282.7±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  7.716
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1742
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7932  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5410
   Biowin6 (MITI Non-Linear Model):   0.5084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0616
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.92E-006 Pa (5.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3951 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.828E+004
      Log Koc:  4.452 

 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 = 2.221 (BCF = 166.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+010  hours   (4.711E+008 days)
    Half-Life from Model Lake : 1.233E+011  hours   (5.139E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       3.51e-005       4.32         1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 791 hr

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