ChemSpider 2D Image | HU-320 | C25H36O4

HU-320

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID9398378
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4S)-3-[2,6-Dihydroxy-4-(2-methyl-2-octanyl)phenyl]-4-isopropenyl-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3S,4S)-3-[2,6-Dihydroxy-4-(2-methyl-2-octanyl)phenyl]-4-isopropenyl-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 3-[4-(1,1-dimethylheptyl)-2,6-dihydroxyphenyl]-4-(1-methylethenyl)-, (3S,4S)- [ACD/Index Name]
Acide (3S,4S)-3-[2,6-dihydroxy-4-(2-méthyl-2-octanyl)phényl]-4-isopropényl-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
HU-320 [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 314.9±26.6 °C
Index of Refraction: 1.550
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 17920.49
ACD/KOC (pH 5.5): 23580.93
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 289.22
ACD/KOC (pH 7.4): 380.58
Polar Surface Area: 78 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 365.8±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-013  (Modified Grain method)
    Subcooled liquid VP: 5.69E-011 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):  0.001224
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.6174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3494
 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):  7.59E-009 Pa (5.69E-011 mm Hg)
  Log Koa (Koawin est  ): 20.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  395 
       Octanol/air (Koa) model:  2.42E+008 
   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 = 297.9370 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.848 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  1.238E+006
      Log Koc:  6.093 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+011  hours   (4.606E+009 days)
    Half-Life from Model Lake : 1.206E+012  hours   (5.025E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00192         0.679        1000       
   Water     3.17            360          1000       
   Soil      39.3            720          1000       
   Sediment  57.5            3.24e+003    0          
     Persistence Time: 1.6e+003 hr




                    

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