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ChemSpider 2D Image | MFCD00020303 | C25H42O3

MFCD00020303

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID3657846

More details:






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

123876-12-0 [RN]
3-(Octadecyloxy)benzoesäure [German] [ACD/IUPAC Name]
3-(Octadecyloxy)benzoic acid [ACD/IUPAC Name]
Acide 3-(octadécyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(octadecyloxy)- [ACD/Index Name]
MFCD00020303
https://mcule.com/MCULE-9085105414

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

Density: 1.0±0.1 g/cm3
Boiling Point: 513.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 161.8±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: 11.05
ACD/LogD (pH 5.5): 9.01
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 415284.50
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 61469.08
ACD/KOC (pH 7.4): 13640.24
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 =  38.5140 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.333 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       0.0707          6.66         1000       
   Water     1.82            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.3e+003 hr




                    

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