ChemSpider 2D Image | agastinol | C27H28O8

agastinol

  • Molecular FormulaC27H28O8
  • Average mass480.506 Da
  • Monoisotopic mass480.178406 Da
  • ChemSpider ID553022

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2R,3S,4S)-4-(4-Hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl 4-hydroxybenzoate [ACD/IUPAC Name]
[(2R,3S,4S)-4-(4-Hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
[(2R,3S,4S)-4-(4-Hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydrofuran-3-yl]methyl 4-hydroxybenzoate
4-Hydroxybenzoate de [(2R,3S,4S)-4-(4-hydroxy-3-méthoxybenzyl)-2-(4-hydroxy-3-méthoxyphényl)tétrahydro-3-furanyl]méthyle [French] [ACD/IUPAC Name]
agastinol
Benzoic acid, 4-hydroxy-, [(2R,3S,4S)-tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-furanyl]methyl ester [ACD/Index Name]
(8S,7\'R,8\'S)-4-Hydroxybenzoic acid 4-(4-hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydrofuran-3-ylmethyl ester
4-Hydroxy-benzoic acid 4-(4-hydroxy-3-methoxy-benzyl)-2-(4-hydroxy-3-methoxy-phenyl)-tetrahydro-furan-3-ylmethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517327/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 687.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 230.6±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 442.82
ACD/KOC (pH 5.5): 2725.84
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 377.58
ACD/KOC (pH 7.4): 2324.28
Polar Surface Area: 115 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 368.9±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-016  (Modified Grain method)
    Subcooled liquid VP: 9.7E-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):  0.2075
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.728E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -22.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.5785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3225
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1316
 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):  1.29E-011 Pa (9.7E-014 mm Hg)
  Log Koa (Koawin est  ): 27.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+005 
       Octanol/air (Koa) model:  3.11E+014 
   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 = 110.4332 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 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    :  5.544E+005
      Log Koc:  5.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.277E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.702  years  
  Kb Half-Life at pH 7:      67.018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.125 (BCF = 1334)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.13E+020  hours   (2.971E+019 days)
    Half-Life from Model Lake : 7.778E+021  hours   (3.241E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       1.24e-010       2.32         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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