ChemSpider 2D Image | 1,6-Hexanediol dibenzoate | C20H22O4

1,6-Hexanediol dibenzoate

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID229737

More details:






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

1,6-Hexandiyl-dibenzoat [German] [ACD/IUPAC Name]
1,6-Hexanediol dibenzoate
1,6-Hexanediol, dibenzoate [ACD/Index Name]
1,6-Hexanediyl dibenzoate [ACD/IUPAC Name]
6-(Benzoyloxy)hexyl benzoate
Dibenzoate de 1,6-hexanediyle [French] [ACD/IUPAC Name]
22915-73-7 [RN]
hexane-1,6-diyl dibenzoate

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

NSC94555 [DBID]
ZINC04017997 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 226.1±22.4 °C
Index of Refraction: 1.546
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4666.22
ACD/KOC (pH 5.5): 14717.64
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4666.22
ACD/KOC (pH 7.4): 14717.64
Polar Surface Area: 53 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 292.1±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-006  (Modified Grain method)
    Subcooled liquid VP: 8.76E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2661
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-008  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.520E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -5.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1967
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8073
   Biowin6 (MITI Non-Linear Model):   0.8549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8178
 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):  0.00117 Pa (8.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0849 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5891 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.838E+004
      Log Koc:  4.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.365 (BCF = 2318)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.889E+005  hours   (7870 days)
    Half-Life from Model Lake : 2.061E+006  hours   (8.586E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0786          24.2         1000       
   Water     11.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  22.9            3.24e+003    0          
     Persistence Time: 958 hr




                    

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