ChemSpider 2D Image | 3,4,4'',5',6'-Pentahydroxy-1,1':4',1''-terphenyl-2',3'-diyl diacetate | C22H18O9

3,4,4'',5',6'-Pentahydroxy-1,1':4',1''-terphenyl-2',3'-diyl diacetate

  • Molecular FormulaC22H18O9
  • Average mass426.373 Da
  • Monoisotopic mass426.095093 Da
  • ChemSpider ID317721

More details:






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

[1,1':4',1''-Terphenyl]-2',3,3',4,4'',5',6'-heptol, 2',3'-diacetate [ACD/Index Name]
3,4,4'',5',6'-Pentahydroxy-1,1':4',1''-terphenyl-2',3'-diyl diacetate [ACD/IUPAC Name]
3,4,4'',5',6'-Pentahydroxy-1,1':4',1''-terphenyl-2',3'-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de 3,4,4'',5',6'-pentahydroxy-1,1':4',1''-terphényl-2',3'-diyle [French] [ACD/IUPAC Name]
2',3'-diacetoxy-3,4,5',6',4''-pentahydroxy-p-terphenyl

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

AIDS013350 [DBID]
AIDS-013350 [DBID]
NCI60_005263 [DBID]
NSC617425 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 733.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 259.3±26.4 °C
Index of Refraction: 1.671
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 121.84
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 44.57
Polar Surface Area: 154 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 287.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-017  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  22.14
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -26.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4720
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8192  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.1723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7562
 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):  5.17E-012 Pa (3.88E-014 mm Hg)
  Log Koa (Koawin est  ): 29.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+005 
       Octanol/air (Koa) model:  1.04E+017 
   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 =  86.0222 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 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    :  5.835E+005
      Log Koc:  5.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.370E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.854  days   
  Kb Half-Life at pH 7:      58.544  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.605 (BCF = 40.28)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+025  hours   (8.979E+023 days)
    Half-Life from Model Lake : 2.351E+026  hours   (9.796E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       4.47e-014       2.98         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 774 hr




                    

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