ChemSpider 2D Image | Diamyl succinate | C14H26O4

Diamyl succinate

  • Molecular FormulaC14H26O4
  • Average mass258.354 Da
  • Monoisotopic mass258.183105 Da
  • ChemSpider ID62732

More details:






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

211-452-5 [EINECS]
645-69-2 [RN]
Butanedioic acid, dipentyl ester [ACD/Index Name]
Diamyl succinate
Dipentyl succinate [ACD/IUPAC Name]
Dipentyl-succinat [German] [ACD/IUPAC Name]
MFCD00086866 [MDL number]
Succinate de dipentyle [French] [ACD/IUPAC Name]
Succinic acid, dipentyl ester
[645-69-2] [RN]
More...

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

AI3-03426 [DBID]
NSC1501 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1747 (estimated with error: 47) NIST Spectra mainlib_324972
      1740 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 645692; Active phase: SE-30; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Separation et identification de di-esters aliphatiques et aromatiques et de trimesters phosphoriques par chromatographie en phase gazeuse, Bull. Soc. Chim. Fr., 6, 1963, 1242-1252.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1718 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 645692; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 300.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.0±17.4 °C
Index of Refraction: 1.441
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1167.09
ACD/KOC (pH 5.5): 5458.00
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1167.09
ACD/KOC (pH 7.4): 5458.00
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 266.6±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00273  (Modified Grain method)
    MP  (exp database):  -10.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.231
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1898
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5053  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4710  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1260
   Biowin6 (MITI Non-Linear Model):   0.9865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6451
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 7.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  2.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6729 E-12 cm3/molecule-sec
      Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.1
      Log Koc:  2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.578E-002  L/mol-sec
  Kb Half-Life at pH 8:     105.865  days   
  Kb Half-Life at pH 7:       2.898  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.637 (BCF = 43.34)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1014  hours   (42.23 days)
    Half-Life from Model Lake : 1.119E+004  hours   (466.3 days)

 Removal In Wastewater Treatment:
    Total removal:              46.91  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            20.3         1000       
   Water     25              208          1000       
   Soil      68.6            416          1000       
   Sediment  4.14            1.87e+003    0          
     Persistence Time: 308 hr




                    

Click to predict properties on the Chemicalize site






Advertisement