ChemSpider 2D Image | CAPRYL CAPRATE | C20H40O2

CAPRYL CAPRATE

  • Molecular FormulaC20H40O2
  • Average mass312.530 Da
  • Monoisotopic mass312.302826 Da
  • ChemSpider ID66854

More details:






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

1654-86-0 [RN]
216-729-4 [EINECS]
CAPRYL CAPRATE
Décanoate de décyle [French] [ACD/IUPAC Name]
Decanoic acid, decyl ester [ACD/Index Name]
Decyl decanoate [ACD/IUPAC Name]
Decyl-decanoat [German] [ACD/IUPAC Name]
n-Capric acid n-decyl ester
[1654-86-0]
10-Oxo-11-oxahenicosane
More...

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

B88B7ACL5L [DBID]
UNII:B88B7ACL5L [DBID]
UNII-B88B7ACL5L [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2177 (estimated with error: 47) NIST Spectra mainlib_14737, replib_162300, replib_232979
    • Retention Index (Normal Alkane):

      2084 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>3C/min =>240C =>10C/min =>300C; CAS no: 1654860; Active phase: CBP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheriti, A.; Saad, A.; Belboukhari, N.; Ghezali, S., The essential oil composition of Bubonium graveolens (Forssk.) Maire from the algerian Sahara, Flavour Fragr. J., 22, 2007, 286-288.) NIST Spectra nist ri
      2218 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1654860; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 362.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 176.4±8.9 °C
Index of Refraction: 1.446
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 9.14
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2229093.75
ACD/LogD (pH 7.4): 9.14
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2229093.75
Polar Surface Area: 26 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 362.2±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-005  (Modified Grain method)
    MP  (exp database):  9.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003691
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-002  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.234E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -0.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2454  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9670
   Biowin6 (MITI Non-Linear Model):   0.9641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6552
 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):  0.00985 Pa (7.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1961 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+005
      Log Koc:  5.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.077E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.040  years  
  Kb Half-Life at pH 7:      20.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.951 (BCF = 8.936)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.83  hours
    Half-Life from Model Lake :      168.2  hours   (7.008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.37            11.1         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement