ChemSpider 2D Image | 2-Methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyl-6-octen-1-yl)phenyl]-1-propanone | C20H30O5

2-Methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyl-6-octen-1-yl)phenyl]-1-propanone

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID9900165

More details:

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

1-Propanone, 2-methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyl-6-octen-1-yl)phenyl]- [ACD/Index Name]
2-Methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyl-6-octen-1-yl)phenyl]-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyl-6-octen-1-yl)phenyl]-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-diméthyl-6-octén-1-yl)phényl]-1-propanone [French] [ACD/IUPAC Name]
2-methyl-1-(2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl)-propan-1-one
2-methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-en-1-yl)phenyl]propan-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513396/
Hyperjovinol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 295.6±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3174.94
ACD/KOC (pH 5.5): 11147.32
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 1954.39
ACD/KOC (pH 7.4): 6861.92
Polar Surface Area: 98 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 305.5±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-010 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):  0.6556
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   4.66E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8057
   Biowin2 (Non-Linear Model)     :   0.3013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1059
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4244
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  3.08E+005 
   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 = 301.7933 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.518 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  8898
      Log Koc:  3.949 

 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 = 3.025 (BCF = 1059)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.603E+010  hours   (2.751E+009 days)
    Half-Life from Model Lake : 7.203E+011  hours   (3.001E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.000251        0.365        1000       
   Water     3.54            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  47.1            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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