ChemSpider 2D Image | 4-Octylphenyl salicylate | C21H26O3

4-Octylphenyl salicylate

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID453740

More details:

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

2512-56-3 [RN]
4-Octylphenyl salicylate [ACD/IUPAC Name]
4-Octylphenylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 4-octylphenyl ester [ACD/Index Name]
Salicylate de 4-octylphényle [French] [ACD/IUPAC Name]
SALICYLIC ACID 4-OCTYLPHENYL ESTER
Salicylic acid, p-octylphenyl ester
(4-octylphenyl) 2-hydroxybenzoate
[2512-56-3] [RN]
2-hydroxy-benzoic acid, 4-octylphenyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 435.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 169.5±16.8 °C
Index of Refraction: 1.554
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 312165.06
ACD/KOC (pH 5.5): 297841.16
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 240561.20
ACD/KOC (pH 7.4): 229522.89
Polar Surface Area: 47 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 303.1±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-007 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):  0.00704
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059907 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -3.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0452
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8979  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8460  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4559
   Biowin6 (MITI Non-Linear Model):   0.3703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0379
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6098 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+005
      Log Koc:  5.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.650E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.275  days   
  Kb Half-Life at pH 7:     302.749  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.207 (BCF = 161)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       80.2  hours   (3.342 days)
    Half-Life from Model Lake :       1026  hours   (42.77 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.168           5.89         1000       
   Water     3.68            360          1000       
   Soil      30.6            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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