ChemSpider 2D Image | 15-Phenyl-3-methylpentadecanoic acid | C22H36O2

15-Phenyl-3-methylpentadecanoic acid

  • Molecular FormulaC22H36O2
  • Average mass332.520 Da
  • Monoisotopic mass332.271515 Da
  • ChemSpider ID2018791

More details:

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

116754-80-4 [RN]
15-Phenyl-3-methylpentadecanoic acid
3-Methyl-15-phenylpentadecanoic acid [ACD/IUPAC Name]
3-Methyl-15-phenylpentadecansäure [German] [ACD/IUPAC Name]
Acide 3-méthyl-15-phénylpentadécanoïque [French] [ACD/IUPAC Name]
Benzenepentadecanoic acid, β-methyl- [ACD/Index Name]
15-Phenyl-3-methylpentadecanoicacid
15-phenyl-β-methylpentadecanoic acid
3-METHYL-15-PHENYLPENTADECANOICACID
Benzenepentadecanoicacid, ???-methyl-
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 463.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 359.6±15.2 °C
Index of Refraction: 1.498
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 20264.33
ACD/KOC (pH 5.5): 25258.75
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 326.37
ACD/KOC (pH 7.4): 406.80
Polar Surface Area: 37 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 348.3±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) =  8.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.0008925
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079711 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 :   2.33E-006  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.60  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.7869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4321
   Biowin6 (MITI Non-Linear Model):   0.4038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7086
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0213 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+005
      Log Koc:  5.083 

 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: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1150  hours   (47.91 days)
    Half-Life from Model Lake :  1.27E+004  hours   (529 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       0.264           9.86         1000       
   Water     3.62            360          1000       
   Soil      30.4            720          1000       
   Sediment  65.7            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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