ChemSpider 2D Image | Nonivamide | C17H27NO3


  • 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]
219-484-1 [EINECS]
2444-46-4 [RN]
Acide (1Z)-N-(4-hydroxy-3-méthoxybenzyl)nonanimidique [French] [ACD/IUPAC Name]
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]
Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]- [ACD/Index Name]

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

76390_FLUKA [DBID]
BRN 2144300 [DBID]
DivK1c_006895 [DBID]
EU-0101218 [DBID]
FEMA No. 2787 [DBID]
KBio1_001839 [DBID]
KBio2_000791 [DBID]
KBio2_003359 [DBID]
KBio2_005927 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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    ORL-RAT LD50 5110 mg kg-1, ORL-MUS LD50 170 mg kg-1, IPR-MUS LD50 8 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth V-3000
      GHS06 Biosynth V-3000
      H301; H311; H315; H319; H331; H335 Biosynth V-3000
      P261; P264; P280; P301+P310; P305+P351+P338 Biosynth V-3000
      Safety glasses, gloves, adequate venatilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Drug Status:

      experimental Microsource [02300192]
    • Compound Source:

      synthetic Microsource [02300192]
    • Bio Activity:

      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
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 450.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 226.2±31.5 °C
Index of Refraction: 1.509
Molar Refractivity: 84.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 56.92
ACD/KOC (pH 5.5): 303.11
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 60.19
ACD/KOC (pH 7.4): 320.53
Polar Surface Area: 62 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 281.8±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) =  3.79

 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:

 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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