ChemSpider 2D Image | Octadecyl 2-furoate | C23H40O3

Octadecyl 2-furoate

  • Molecular FormulaC23H40O3
  • Average mass364.562 Da
  • Monoisotopic mass364.297760 Da
  • ChemSpider ID237137

More details:






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

2-Furancarboxylic acid, octadecyl ester [ACD/Index Name]
2-Furoate d'octadécyle [French] [ACD/IUPAC Name]
Octadecyl 2-furoate [ACD/IUPAC Name]
Octadecyl-2-furoat [German] [ACD/IUPAC Name]
6617-78-3 [RN]
82701-01-7 [RN]
OCTADECYL FURAN-2-CARBOXYLATE

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

NSC111136 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 451.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.8±21.2 °C
Index of Refraction: 1.470
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.02
ACD/LogD (pH 5.5): 9.75
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4779876.50
ACD/LogD (pH 7.4): 9.75
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4779876.50
Polar Surface Area: 39 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 390.7±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) =  9.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  5.787e-005
       log Kow used: 9.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5895e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.130E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.30  (KowWin est)
  Log Kaw used:  -0.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8364
   Biowin6 (MITI Non-Linear Model):   0.8936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7662
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.0028 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4422 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.39E+006
      Log Koc:  6.143 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.740E-002  L/mol-sec
  Kb Half-Life at pH 8:     214.478  days   
  Kb Half-Life at pH 7:       5.872  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00428 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.21  hours
    Half-Life from Model Lake :      184.2  hours   (7.675 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.226           6.86         1000       
   Water     3.7             360          1000       
   Soil      28.7            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement