ChemSpider 2D Image | Anodendrosin F | C25H36O8

Anodendrosin F

  • Molecular FormulaC25H36O8
  • Average mass464.548 Da
  • Monoisotopic mass464.241028 Da
  • ChemSpider ID10264381

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1r,2R,3S,4r,5R,6S)-2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)benzoate [ACD/IUPAC Name]
(1r,2R,3S,4r,5R,6S)-2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl-4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)benzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(3-méthyl-2-butén-1-yl)benzoate de (1r,2R,3S,4r,5R,6S)-2,4,6-trihydroxy-3,5-diméthoxycyclohexyle [French] [ACD/IUPAC Name]
Anodendrosin F
Benzoic acid, 4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)-, (1α,2β,3α,4α,5α,6β)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 210.5±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 702.62
ACD/KOC (pH 5.5): 3795.46
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 693.52
ACD/KOC (pH 7.4): 3746.31
Polar Surface Area: 126 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 374.4±5.0 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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-017  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  0.1611
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5597.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.803E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -16.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7072
   Biowin2 (Non-Linear Model)     :   0.2787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2189
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1502
 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):  1.13E-012 Pa (8.46E-015 mm Hg)
  Log Koa (Koawin est  ): 21.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+006 
       Octanol/air (Koa) model:  1.79E+009 
   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 = 253.2458 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  98.59
      Log Koc:  1.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.175E-004  L/mol-sec
  Kb Half-Life at pH 8:      42.442  years  
  Kb Half-Life at pH 7:     424.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.316 (BCF = 2069)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+015  hours   (9.44E+013 days)
    Half-Life from Model Lake : 2.472E+016  hours   (1.03E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000537        0.243        1000       
   Water     7.19            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  26.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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