ChemSpider 2D Image | 3',4,4'',6'-Tetrahydroxy-1,1':4',1''-terphenyl-2',5'-diyl diacetate | C22H18O8

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

  • Molecular FormulaC22H18O8
  • Average mass410.374 Da
  • Monoisotopic mass410.100159 Da
  • ChemSpider ID9916987

More details:

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

[1,1':4',1''-Terphenyl]-2',3',4,4'',5',6'-hexol, 2',5'-diacetate [ACD/Index Name]
3',4,4'',6'-Tetrahydroxy-1,1':4',1''-terphenyl-2',5'-diyl diacetate [ACD/IUPAC Name]
3',4,4'',6'-Tetrahydroxy-1,1':4',1''-terphenyl-2',5'-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de 3',4,4'',6'-tétrahydroxy-1,1':4',1''-terphényl-2',5'-diyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515528/
Kynapcin-12

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

Density: 1.4±0.1 g/cm3
Boiling Point: 669.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 236.8±25.0 °C
Index of Refraction: 1.652
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.44
ACD/KOC (pH 5.5): 301.17
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 13.29
ACD/KOC (pH 7.4): 195.80
Polar Surface Area: 134 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 63.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-015  (Modified Grain method)
    Subcooled liquid VP: 4.47E-013 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):  10.84
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -22.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3638
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7982  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5022
   Biowin6 (MITI Non-Linear Model):   0.1861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5801
 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):  5.96E-011 Pa (4.47E-013 mm Hg)
  Log Koa (Koawin est  ): 26.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+004 
       Octanol/air (Koa) model:  3.29E+013 
   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 =  69.8327 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 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    :  3.529E+005
      Log Koc:  5.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.656E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.205  days   
  Kb Half-Life at pH 7:      12.051  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.975 (BCF = 94.37)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.2E+021  hours   (9.169E+019 days)
    Half-Life from Model Lake : 2.401E+022  hours   (1E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       3.35e-011       3.68         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.675           3.24e+003    0          
     Persistence Time: 784 hr

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