ChemSpider 2D Image | MFCD00020363 | C25H42O3

MFCD00020363

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID123457

More details:






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

15872-50-1 [RN]
4-(Octadecyloxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Octadecyloxy)benzoic acid [ACD/IUPAC Name]
4-n-octadecyloxybenzoic acid
Acide 4-(octadécyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(octadecyloxy)- [ACD/Index Name]
MFCD00020363
15872-10-3 [RN]
4-n-Octadecyloxybenzoicacid
4-octadecoxybenzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 506.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 158.9±16.1 °C
    Index of Refraction: 1.495
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 10.99
    ACD/LogD (pH 5.5): 9.38
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 990549.81
    ACD/LogD (pH 7.4): 7.72
    ACD/BCF (pH 7.4): 95641.66
    ACD/KOC (pH 7.4): 21549.87
    Polar Surface Area: 47 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 406.6±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) =  10.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.7E-010  (Modified Grain method)
        Subcooled liquid VP: 4.95E-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):  5.552e-006
           log Kow used: 10.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6664e-006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.92E-007  atm-m3/mole
       Group Method:   1.25E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.202E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.30  (KowWin est)
      Log Kaw used:  -4.490  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.790
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9788
       Biowin2 (Non-Linear Model)     :   0.9816
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6641  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6381  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9956
       Biowin6 (MITI Non-Linear Model):   0.9437
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9425
     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):  6.6E-006 Pa (4.95E-008 mm Hg)
      Log Koa (Koawin est  ): 14.790
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.455 
           Octanol/air (Koa) model:  151 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.943 
           Mackay model           :  0.973 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.6098 E-12 cm3/molecule-sec
          Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.161 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.411E+005
          Log Koc:  5.533 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 10.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      94.59  hours   (3.941 days)
        Half-Life from Model Lake :       1198  hours   (49.9 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.04  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.26  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       0.0682          6.32         1000       
       Water     1.83            900          1000       
       Soil      30.9            1.8e+003     1000       
       Sediment  67.2            8.1e+003     0          
         Persistence Time: 3.29e+003 hr
    
    
    
    
                        

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