ChemSpider 2D Image | Fucophlorethol A | C18H14O9

Fucophlorethol A

  • Molecular FormulaC18H14O9
  • Average mass374.298 Da
  • Monoisotopic mass374.063782 Da
  • ChemSpider ID10477265

More details:

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

[1,1'-Biphenyl]-2,2',4,6,6'-pentol, 4'-(2,4,6-trihydroxyphenoxy)- [ACD/Index Name]
4'-(2,4,6-Trihydroxyphenoxy)-2,2',4,6,6'-biphenylpentol [ACD/IUPAC Name]
4'-(2,4,6-Trihydroxyphenoxy)-2,2',4,6,6'-biphenylpentol [German] [ACD/IUPAC Name]
4'-(2,4,6-Trihydroxyphénoxy)-2,2',4,6,6'-biphénylpentol [French] [ACD/IUPAC Name]
58878-18-5 [RN]
Fucophlorethol A
24-propyl-24,28-methylenecholesterol
4'-(2,4,6-Trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,6,6'-pentaol
4'-(2,4,6-Trihydroxyphenoxy)[1,1'-biphenyl]-2,2',4,6,6'-pentol

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

Density: 1.8±0.1 g/cm3
Boiling Point: 713.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 385.5±32.9 °C
Index of Refraction: 1.817
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.92
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.39
Polar Surface Area: 171 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 111.9±3.0 dyne/cm
Molar Volume: 212.7±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-017  (Modified Grain method)
    Subcooled liquid VP: 9.13E-015 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):  1809
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-037  atm-m3/mole
   Group Method:   1.17E-036  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -35.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  36.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6277
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.0887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0873
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22E-012 Pa (9.13E-015 mm Hg)
  Log Koa (Koawin est  ): 36.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+006 
       Octanol/air (Koa) model:  6.53E+023 
   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 = 201.1200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  5.198E+006
      Log Koc:  6.716 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.172 (BCF = 1.485)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-036 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.682E+032  hours   (4.034E+031 days)
    Half-Life from Model Lake : 1.056E+034  hours   (4.401E+032 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.25e-021       1.28         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 618 hr

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