ChemSpider 2D Image | 4-Hydroxyphenyl-4-(decyloxy)benzoat | C23H30O4

4-Hydroxyphenyl-4-(decyloxy)benzoat

  • Molecular FormulaC23H30O4
  • Average mass370.482 Da
  • Monoisotopic mass370.214417 Da
  • ChemSpider ID14313474

More details:

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

124249-85-0 [RN]
4-(Décyloxy)benzoate de 4-hydroxyphényle [French] [ACD/IUPAC Name]
4-Hydroxyphenyl 4-(decyloxy)benzoate [ACD/IUPAC Name]
4-Hydroxyphenyl-4-(decyloxy)benzoat
4-Hydroxyphenyl-4-(decyloxy)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(decyloxy)-, 4-hydroxyphenyl ester [ACD/Index Name]
4-hydroxyphenyl 4'-n-decyloxybenzoate
4-HYDROXYPHENYL-4-(DECYLOXY)BENZOATE
Benzoic acid,4-(decyloxy)-, 4-hydroxyphenyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 521.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 174.4±19.4 °C
Index of Refraction: 1.542
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 256725.86
ACD/KOC (pH 5.5): 259212.39
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 253981.08
ACD/KOC (pH 7.4): 256441.03
Polar Surface Area: 56 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 343.8±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.01636
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1015
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8172  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7240
   Biowin6 (MITI Non-Linear Model):   0.7177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3398
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  69.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0453 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.814E+005
      Log Koc:  5.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.641E-002  L/mol-sec
  Kb Half-Life at pH 8:     303.796  days   
  Kb Half-Life at pH 7:       8.317  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.220 (BCF = 1661)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+006  hours   (4.649E+004 days)
    Half-Life from Model Lake : 1.217E+007  hours   (5.072E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0975          3.95         1000       
   Water     3.89            360          1000       
   Soil      33.1            720          1000       
   Sediment  62.9            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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