Diheptyl succinate C18H34O4 structure

C18H34O4 structure
Molecular Formula C18H34O4
Average mass 314.460 Da
Density 0.9±0.1 g/cm3
Boiling Point 351.3±10.0 °C at 760 mmHg
Flash Point 157.5±17.4 °C
Molar Refractivity 89.0±0.3 cm3
Polarizability 35.3±0.5 10-24cm3
Surface Tension 33.1±3.0 dyne/cm
Molar Volume 332.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2124 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 15872896; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 351.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 157.5±17.4 °C
Index of Refraction: 1.448
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67865.91
ACD/KOC (pH 5.5): 100017.79
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67865.91
ACD/KOC (pH 7.4): 100017.79
Polar Surface Area: 53 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 332.6±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) = 6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 346.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000178 (Modified Grain method)
 MP (exp database): -10 deg C
 BP (exp database): 344.5 deg C
 VP (exp database): 2.88E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.04224
 log Kow used: 6.30 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 40 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.054637 mg/L
 Wat Sol (Exper. database match) = 40.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 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: 3.70E-006 atm-m3/mole
 Exper Database: 4.85E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.744E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.30 (KowWin est)
 Log Kaw used: -5.703 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 12.003
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1631
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3813 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3901 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1567
 Biowin6 (MITI Non-Linear Model): 0.9878
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7490
 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): 0.000384 Pa (2.88E-006 mm Hg)
 Log Koa (Koawin est ): 12.003
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00781 
 Octanol/air (Koa) model: 0.247 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.22 
 Mackay model : 0.385 
 Octanol/air (Koa) model: 0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.3251 E-12 cm3/molecule-sec
 Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.004 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4966
 Log Koc: 3.696 

 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 = 2.649 (BCF = 446.1)
 log Kow used: 6.30 (estimated)

 Volatilization from Water:
 Henry LC: 4.85E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.141E+004 hours (892 days)
 Half-Life from Model Lake : 2.337E+005 hours (9738 days)

 Removal In Wastewater Treatment:
 Total removal: 93.09 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.31 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 0.444 14 1000 
 Water 7.66 208 1000 
 Soil 42.6 416 1000 
 Sediment 49.3 1.87e+003 0 
 Persistence Time: 668 hr




 

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