Found 1 result

Search term: InChIKey=DJCQJZKZUCHHAL-SREVYHEPSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | n-undecylic acid | C15H28O2

n-undecylic acid

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID9883256
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Pentadecenoic acid [ACD/IUPAC Name]
(9Z)-9-Pentadecensäure [German] [ACD/IUPAC Name]
(Z)-9-Pentadecenoic acid
9-Pentadecenoic acid, (9Z)- [ACD/Index Name]
9-Pentadecenoic acid, (Z)-
Acide (9Z)-9-pentadécénoïque [French] [ACD/IUPAC Name]
n-undecylic acid
cis-9-pentadecenoic acid

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

Density: 0.9±0.1 g/cm3
Boiling Point: 326.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.5±6.0 kJ/mol
Flash Point: 223.1±14.4 °C
Index of Refraction: 1.466
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 3198.68
ACD/KOC (pH 5.5): 6664.14
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 51.30
ACD/KOC (pH 7.4): 106.87
Polar Surface Area: 37 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 264.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  0.3014
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71323 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 :   1.92E-005  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -3.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8142
   Biowin2 (Non-Linear Model)     :   0.8891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3309  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7345
   Biowin6 (MITI Non-Linear Model):   0.8207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7644
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.000569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2867 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.8867 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.627 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): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1860
      Log Koc:  3.270 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      133.3  hours   (5.556 days)
    Half-Life from Model Lake :       1585  hours   (66.02 days)

 Removal In Wastewater Treatment:
    Total removal:              93.00  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.114           1.33         1000       
   Water     8.88            208          1000       
   Soil      36.1            416          1000       
   Sediment  54.9            1.87e+003    0          
     Persistence Time: 555 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form