Found 1 result

Search term: InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Nonadecylic acid | C19H38O2

Nonadecylic acid

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID12071

More details:






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

211-472-4 [EINECS]
646-30-0 [RN]
Acide nonadécanoïque [French] [ACD/IUPAC Name]
Nonadecanoic acid [ACD/Index Name] [ACD/IUPAC Name]
Nonadecansäure [German] [ACD/IUPAC Name]
Nonadecylic acid [Wiki]
n-Nonadecylic acid
[646-30-0]
12707-74-3 [RN]
More...

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

H6M3VYC62P [DBID]
72332_FLUKA [DBID]
AI3-36442 [DBID]
LMFA01010019 [DBID]
N5252_SIGMA [DBID]
NSC 11914 [DBID]
NSC11914 [DBID]
UNII:H6M3VYC62P [DBID]
UNII-H6M3VYC62P [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      68 °C TCI N0283
      68-70 °C Indofine [10-1900] , [10-1900]
      68-70 °C Oxford University Chemical Safety Data (No longer updated) More details
      69 °C Jean-Claude Bradley Open Melting Point Dataset 16018
      69.4 °C Jean-Claude Bradley Open Melting Point Dataset 18959
      68-70 °C Indofine [10-1900] , [10-1900] , [10-1900]
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white flakes or powder Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Combustible. Incompatible with bases, reducing agents,oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A C<smallsub>19</smallsub> straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. ChEBI CHEBI:39246
  • Gas Chromatography

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 166.1±12.5 °C
Index of Refraction: 1.457
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 230871.55
ACD/KOC (pH 5.5): 142693.48
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 3703.76
ACD/KOC (pH 7.4): 2289.16
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 336.8±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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000746  (Modified Grain method)
    MP  (exp database):  69.4 deg C
    BP  (exp database):  300 deg C
    Subcooled liquid VP: 0.00195 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):  0.001945
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028469 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-005  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -2.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7866
   Biowin2 (Non-Linear Model)     :   0.7784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2024  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8457
   Biowin6 (MITI Non-Linear Model):   0.9140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0674
 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):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 10.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8934 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.153E+004
      Log Koc:  4.333 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.49  hours
    Half-Life from Model Lake :      270.2  hours   (11.26 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.358           10.7         1000       
   Water     3.76            360          1000       
   Soil      27.8            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form