ChemSpider 2D Image | Stearyl benzoate | C25H42O2

Stearyl benzoate

  • Molecular FormulaC25H42O2
  • Average mass374.600 Da
  • Monoisotopic mass374.318481 Da
  • ChemSpider ID74665

More details:

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

10578-34-4 [RN]
1-Octadecanol, benzoate [ACD/Index Name]
234-169-9 [EINECS]
Benzoate d'octadécyle [French] [ACD/IUPAC Name]
Benzoic acid, octadecyl ester
Benzoic acid, stearyl ester
Octadecyl benzoate [ACD/IUPAC Name]
Octadecyl-benzoat [German] [ACD/IUPAC Name]
Stearyl benzoate
1065-24-3 [RN]
More...

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

7HD51EXK79 [DBID]
UNII:7HD51EXK79 [DBID]
UNII-7HD51EXK79 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2750 (estimated with error: 47) NIST Spectra mainlib_340231

    • Retention Index (Linear):

      2860 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.19 mm; Column length: 30 m; Column type: Capillary; Description: 20C=> 5C/min =>120C=>10C/min =>280C; CAS no: 10578344; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2006 to 2007 (I), 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 467.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 197.7±7.3 °C
Index of Refraction: 1.484
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 11.23
ACD/LogD (pH 5.5): 10.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 407.9±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) =  10.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  8.94e-006
       log Kow used: 10.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1369e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-003  atm-m3/mole
   Group Method:   6.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.18  (KowWin est)
  Log Kaw used:  -0.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9799
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8319  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8230
   Biowin6 (MITI Non-Linear Model):   0.8888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7935
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 10.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9803 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.564E+006
      Log Koc:  6.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.427E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.539  years  
  Kb Half-Life at pH 7:      15.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.16  hours
    Half-Life from Model Lake :      185.8  hours   (7.744 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       0.284           10.3         1000       
   Water     3.62            360          1000       
   Soil      30.1            720          1000       
   Sediment  66              3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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