ChemSpider 2D Image | HEXANEDIOL DISALICYLATE | C20H22O6

HEXANEDIOL DISALICYLATE

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID8039291

More details:

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

1,6-Hexandiyl-bis(2-hydroxybenzoat) [German] [ACD/IUPAC Name]
1,6-Hexanediyl bis(2-hydroxybenzoate) [ACD/IUPAC Name]
62702-44-7 [RN]
Benzoic acid, 2-hydroxy-, 1,6-hexanediyl ester [ACD/Index Name]
Bis(2-hydroxybenzoate) de 1,6-hexanediyle [French] [ACD/IUPAC Name]
HEXANEDIOL DISALICYLATE

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

ORT515V9E1 [DBID]
UNII:ORT515V9E1 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 171.2±18.1 °C
Index of Refraction: 1.581
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9025.33
ACD/KOC (pH 5.5): 23569.46
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 6504.75
ACD/KOC (pH 7.4): 16987.03
Polar Surface Area: 93 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 289.0±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 4.75E-009 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):  0.03078
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   8.48E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1569
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8003  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8241
   Biowin6 (MITI Non-Linear Model):   0.8301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7337
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1556 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.024E+004
      Log Koc:  4.701 

 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 = 4.559 (BCF = 3.625e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.555E+005  hours   (3.981E+004 days)
    Half-Life from Model Lake : 1.042E+007  hours   (4.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.194           8.24         1000       
   Water     4.15            360          1000       
   Soil      33.9            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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