ChemSpider 2D Image | Dibutyl 4,4',5,5',6,6'-hexahydroxy-2,2'-biphenyldicarboxylate | C22H26O10

Dibutyl 4,4',5,5',6,6'-hexahydroxy-2,2'-biphenyldicarboxylate

  • Molecular FormulaC22H26O10
  • Average mass450.436 Da
  • Monoisotopic mass450.152588 Da
  • ChemSpider ID9309261

More details:






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

[1,1'-Biphenyl]-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, dibutyl ester [ACD/Index Name]
4,4',5,5',6,6'-Hexahydroxy-2,2'-biphényldicarboxylate de dibutyle [French] [ACD/IUPAC Name]
Dibutyl 4,4',5,5',6,6'-hexahydroxy-2,2'-biphenyldicarboxylate [ACD/IUPAC Name]
Dibutyl-4,4',5,5',6,6'-hexahydroxy-2,2'-biphenyldicarboxylat [German] [ACD/IUPAC Name]
CHEMBL465049
dibutyl 4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-dicarboxylate
n-dibutyl 2,2',3,3',4,4'-hexahydroxybiphenyl-6,6'-dicarboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 754.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 260.8±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 365.47
ACD/KOC (pH 5.5): 2346.50
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 54.60
ACD/KOC (pH 7.4): 350.53
Polar Surface Area: 174 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 320.1±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-017  (Modified Grain method)
    Subcooled liquid VP: 2.5E-014 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):  1.115
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-031  atm-m3/mole
   Group Method:   1.23E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -29.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7932
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4191  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4321  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7586
   Biowin6 (MITI Non-Linear Model):   0.5500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8346
 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):  3.33E-012 Pa (2.5E-014 mm Hg)
  Log Koa (Koawin est  ): 33.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+005 
       Octanol/air (Koa) model:  1.1E+021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6084 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+006
      Log Koc:  6.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     223.641  days   
  Kb Half-Life at pH 7:       6.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.639 (BCF = 435.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-031 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.01E+028  hours   (4.209E+026 days)
    Half-Life from Model Lake : 1.102E+029  hours   (4.592E+027 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       2.51e-016       1.88         1000       
   Water     17.5            208          1000       
   Soil      79.6            416          1000       
   Sediment  2.95            1.87e+003    0          
     Persistence Time: 478 hr




                    

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