ChemSpider 2D Image | 2-(Octyloxy)benzoic acid | C15H22O3

2-(Octyloxy)benzoic acid

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID11277436

More details:






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

2-(Octyloxy)benzoesäure [German] [ACD/IUPAC Name]
2-(Octyloxy)benzoic acid [ACD/IUPAC Name]
27830-12-2 [RN]
Acide 2-(octyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(octyloxy)- [ACD/Index Name]
QVR BO8 [WLN]
(octyloxy)benzoic acid
[27830-12-2]
2-n-Octyloxybenzoic 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: 376.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 133.6±13.9 °C
Index of Refraction: 1.510
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 77.83
ACD/KOC (pH 5.5): 211.75
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 17.62
Polar Surface Area: 47 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 241.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-006  (Modified Grain method)
    Subcooled liquid VP: 3.57E-005 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):  1.145
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.135 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 :   4.66E-008  atm-m3/mole
   Group Method:   3.97E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.062E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0456
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9188
   Biowin6 (MITI Non-Linear Model):   0.9291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6826
 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):  0.00476 Pa (3.57E-005 mm Hg)
  Log Koa (Koawin est  ): 10.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00063 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4793 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  764.5
      Log Koc:  2.883 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2335  hours   (97.29 days)
    Half-Life from Model Lake : 2.561E+004  hours   (1067 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.61            9.69         1000       
   Water     17.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  21.7            3.24e+003    0          
     Persistence Time: 613 hr




                    

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