ChemSpider 2D Image | Diisobutyl sebacate | C18H34O4

Diisobutyl sebacate

  • Molecular FormulaC18H34O4
  • Average mass314.460 Da
  • Monoisotopic mass314.245697 Da
  • ChemSpider ID219508

More details:

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

Decanedioic acid diisobutyl ester
Decanedioic acid, bis(2-methylpropyl) ester [ACD/Index Name]
Decanedioic acid, diisobutyl ester
Diisobutyl sebacate [ACD/IUPAC Name]
Diisobutylsebacat [German] [ACD/IUPAC Name]
Sébacate de diisobutyle [French] [ACD/IUPAC Name]
Sebacic acid, diisobutyl ester
1,10-BIS(2-METHYLPROPYL) DECANEDIOATE
18420-46-7 [RN]
21322-73-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00293353 [DBID]
NCIOpen2_008373 [DBID]
NSC70205 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2017 (estimated with error: 47) NIST Spectra mainlib_354214

    • Retention Index (Linear):

      2157 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 18420467; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2008 to 2009, 2009.) 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: 334.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 146.7±17.4 °C
Index of Refraction: 1.446
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10598.24
ACD/KOC (pH 5.5): 26475.95
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10598.24
ACD/KOC (pH 7.4): 26475.95
Polar Surface Area: 53 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 333.4±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000347  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0564
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-005  atm-m3/mole
   Group Method:   5.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -3.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9462
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8585
   Biowin6 (MITI Non-Linear Model):   0.9250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7897
 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):  0.0463 Pa (0.000347 mm Hg)
  Log Koa (Koawin est  ): 9.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-005 
       Octanol/air (Koa) model:  0.000511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3083 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3489
      Log Koc:  3.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.105E-002  L/mol-sec
  Kb Half-Life at pH 8:     258.316  days   
  Kb Half-Life at pH 7:       7.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.536 (BCF = 343.8)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      195.9  hours   (8.161 days)
    Half-Life from Model Lake :       2286  hours   (95.23 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.92  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       0.546           14           1000       
   Water     6.61            360          1000       
   Soil      34.5            720          1000       
   Sediment  58.4            3.24e+003    0          
     Persistence Time: 1.01e+003 hr

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