ChemSpider 2D Image | 15-(2-Cyclopenten-1-yl)pentadecanoic acid | C20H36O2

15-(2-Cyclopenten-1-yl)pentadecanoic acid

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID292031

More details:






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

15-(2-Cyclopenten-1-yl)pentadecanoic acid [ACD/IUPAC Name]
15-(2-Cyclopenten-1-yl)pentadecansäure [German] [ACD/IUPAC Name]
2-Cyclopentene-1-pentadecanoic acid [ACD/Index Name]
Acide 15-(2-cyclopentén-1-yl)pentadécanoïque [French] [ACD/IUPAC Name]
52904-19-5 [RN]
HORMELIC ACID

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

NSC313952 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 435.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±6.0 kJ/mol
Flash Point: 332.1±15.2 °C
Index of Refraction: 1.482
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 22423.54
ACD/KOC (pH 5.5): 26887.28
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 359.73
ACD/KOC (pH 7.4): 431.34
Polar Surface Area: 37 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 328.8±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    Subcooled liquid VP: 4.52E-006 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):  0.001424
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030311 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 :   3.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.212E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -2.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6734
   Biowin2 (Non-Linear Model)     :   0.3254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7316
   Biowin6 (MITI Non-Linear Model):   0.7627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0391
 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):  0.000603 Pa (4.52E-006 mm Hg)
  Log Koa (Koawin est  ): 11.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  0.0585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6693 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.057E+004
      Log Koc:  4.608 

 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: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.34  hours   (1.306 days)
    Half-Life from Model Lake :      489.2  hours   (20.38 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       0.0366          0.964        1000       
   Water     3.76            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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