ChemSpider 2D Image | 15-Phenylpentadecanoic acid | C21H34O2

15-Phenylpentadecanoic acid

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID2018796

More details:

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

15-Phenylpentadecanoic acid [ACD/IUPAC Name]
15-Phenylpentadecansäure [German] [ACD/IUPAC Name]
254-849-9 [EINECS]
40228-93-1 [RN]
Acide 15-phénylpentadécanoïque [French] [ACD/IUPAC Name]
Benzenepentadecanoic acid [ACD/Index Name]
15-phenylpentadecancarboxylic acid (ppa)
15-phenylpentadecancarboxylicacid(ppa)
15-Phenyl-pentadecanecarboxylic acid
15-Phenyl-pentadecanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18213V2KRN [DBID]
UNII:18213V2KRN [DBID]
UNII-18213V2KRN [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 454.7±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 351.3±15.2 °C
    Index of Refraction: 1.501
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.01
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 11436.97
    ACD/KOC (pH 5.5): 16605.59
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 183.48
    ACD/KOC (pH 7.4): 266.39
    Polar Surface Area: 37 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 331.5±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.002458
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015688 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 :   1.76E-006  atm-m3/mole
   Group Method:   5.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.053E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.8184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8071  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5736
   Biowin6 (MITI Non-Linear Model):   0.6283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9800
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3321 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.483E+004
      Log Koc:  4.874 

 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: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1909  hours   (79.52 days)
    Half-Life from Model Lake : 2.097E+004  hours   (873.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.279           10.6         1000       
   Water     3.64            360          1000       
   Soil      30.5            720          1000       
   Sediment  65.6            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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