ChemSpider 2D Image | MFCD10565652 | C26H36O3

MFCD10565652

  • Molecular FormulaC26H36O3
  • Average mass396.562 Da
  • Monoisotopic mass396.266449 Da
  • ChemSpider ID2284473

More details:

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

256-682-7 [EINECS]
4-(Octyloxy)benzoate de 4-pentylphényle [French] [ACD/IUPAC Name]
4-Pentylphenyl 4-(octyloxy)benzoate [ACD/IUPAC Name]
4-Pentylphenyl-4-(octyloxy)benzoat [German] [ACD/IUPAC Name]
50649-56-4 [RN]
Benzoic acid, 4-(octyloxy)-, 4-pentylphenyl ester [ACD/Index Name]
MFCD10565652
PENTYLPHENYL OCTYLOXYBENZOATE
(4-pentylphenyl) 4-octoxybenzoate
4-octoxybenzoic acid (4-amylphenyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OIC716N0BU [DBID]
UNII:OIC716N0BU [DBID]
UNII-OIC716N0BU [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 515.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 223.7±22.8 °C
Index of Refraction: 1.522
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.06
ACD/LogD (pH 5.5): 9.58
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3859891.00
ACD/LogD (pH 7.4): 9.58
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3859891.00
Polar Surface Area: 36 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 394.7±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) =  9.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  5.715e-005
       log Kow used: 9.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2367e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.08  (KowWin est)
  Log Kaw used:  -3.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1364
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9267  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5763
   Biowin6 (MITI Non-Linear Model):   0.5041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2340
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4496 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+006
      Log Koc:  6.234 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.119E-002  L/mol-sec
  Kb Half-Life at pH 8:     156.705  days   
  Kb Half-Life at pH 7:       4.290  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.72  hours   (2.655 days)
    Half-Life from Model Lake :      862.1  hours   (35.92 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.158           5.53         1000       
   Water     3.62            360          1000       
   Soil      30.4            720          1000       
   Sediment  65.8            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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