ChemSpider 2D Image | 2-[(4'-Decyl-4-biphenylyl)oxy]propanoic acid | C25H34O3

2-[(4'-Decyl-4-biphenylyl)oxy]propanoic acid

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID4257295

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

2-[(4'-Decyl-4-biphenylyl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(4'-Decyl-4-biphenylyl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(4'-décyl-4-biphénylyl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(4'-decyl[1,1'-biphenyl]-4-yl)oxy]- [ACD/Index Name]
118827-26-2 [RN]
2-((4'-decyl-[1,1'-biphenyl]-4-yl)oxy)propanoic acid
2-[(4'-decyl[1,1'-biphenyl]-4-yl)oxy]propanoic acid
2-[4-(4-decylphenyl)phenoxy]propanoic acid
337471-44-0 [RN]
AC1NO1VU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-516/12432399 [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: 523.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 170.5±21.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 8.59
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 6686.64
    ACD/KOC (pH 5.5): 4309.02
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 303.47
    ACD/KOC (pH 7.4): 195.56
    Polar Surface Area: 47 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 371.6±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  0.0005615
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022892 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 :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9331
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3060
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1192
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4083 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.875E+005
      Log Koc:  5.459 

 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: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.732E+004  hours   (1972 days)
    Half-Life from Model Lake : 5.164E+005  hours   (2.152E+004 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       0.166           6.2          1000       
   Water     3.6             360          1000       
   Soil      31              720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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