ChemSpider 2D Image | 3,5-Dihydroxy-2-isobutyryl-6,6-dimethyl-4-(2,4,6-trihydroxy-3-isobutyryl-5-methylbenzyl)-2,4-cyclohexadien-1-one | C24H30O8

3,5-Dihydroxy-2-isobutyryl-6,6-dimethyl-4-(2,4,6-trihydroxy-3-isobutyryl-5-methylbenzyl)-2,4-cyclohexadien-1-one

  • Molecular FormulaC24H30O8
  • Average mass446.490 Da
  • Monoisotopic mass446.194061 Da
  • ChemSpider ID2340036

More details:

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

2,4-Cyclohexadien-1-one, 3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxopropyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]- [ACD/Index Name]
3,5-Dihydroxy-2-isobutyryl-6,6-dimethyl-4-(2,4,6-trihydroxy-3-isobutyryl-5-methylbenzyl)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-2-isobutyryl-6,6-dimethyl-4-(2,4,6-trihydroxy-3-isobutyryl-5-methylbenzyl)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
3,5-Dihydroxy-2-isobutyryl-6,6-diméthyl-4-(2,4,6-trihydroxy-3-isobutyryl-5-méthylbenzyl)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
112663-69-1 [RN]
Saroaspidin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 710.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 397.6±29.4 °C
Index of Refraction: 1.618
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 93.67
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 152 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 333.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-019  (Modified Grain method)
    Subcooled liquid VP: 2.35E-016 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):  0.9123
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2206 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -19.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1458
   Biowin2 (Non-Linear Model)     :   0.4260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2065
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4688
 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):  3.13E-014 Pa (2.35E-016 mm Hg)
  Log Koa (Koawin est  ): 23.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+007 
       Octanol/air (Koa) model:  1.17E+011 
   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 = 491.3624 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.673 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  414.3
      Log Koc:  2.617 

 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 = 1.900 (BCF = 79.41)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.139E+017  hours   (3.391E+016 days)
    Half-Life from Model Lake : 8.879E+018  hours   (3.7E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       8.38e-005       0.441        1000       
   Water     10.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  7.08            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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