ChemSpider 2D Image | 2M01ZJ4HJB | C20H38O4

2M01ZJ4HJB

  • Molecular FormulaC20H38O4
  • Average mass342.513 Da
  • Monoisotopic mass342.277008 Da
  • ChemSpider ID76321

More details:

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

1,6-DIHEPTYL HEXANEDIOATE
14697-48-4 [RN]
238-748-7 [EINECS]
2M01ZJ4HJB
Adipate de diheptyle [French] [ACD/IUPAC Name]
Diheptyl adipate [ACD/IUPAC Name]
Diheptyladipat [German] [ACD/IUPAC Name]
Hexanedioic acid, diheptyl ester [ACD/Index Name]
14954-09-7 [RN]
adipic acid diheptyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2344 (estimated with error: 47) NIST Spectra mainlib_324123
      2331 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 14697484; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 375.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 168.2±17.4 °C
Index of Refraction: 1.450
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 187857.69
ACD/KOC (pH 5.5): 207292.30
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 187857.69
ACD/KOC (pH 7.4): 207292.30
Polar Surface Area: 53 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 365.6±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.004167
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-005  atm-m3/mole
   Group Method:   7.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -2.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1497
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3193  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3496  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1721
   Biowin6 (MITI Non-Linear Model):   0.9883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8010
 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):  0.00587 Pa (4.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  0.00391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1512 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.689E+004
      Log Koc:  4.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.431  days   
  Kb Half-Life at pH 7:       2.065  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.926 (BCF = 843.6)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      148.5  hours   (6.188 days)
    Half-Life from Model Lake :       1775  hours   (73.97 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.732           12.1         1000       
   Water     6.01            208          1000       
   Soil      30.5            416          1000       
   Sediment  62.8            1.87e+003    0          
     Persistence Time: 665 hr

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