ChemSpider 2D Image | Desaspidin | C24H30O8

Desaspidin

  • Molecular FormulaC24H30O8
  • Average mass446.490 Da
  • Monoisotopic mass446.194061 Da
  • ChemSpider ID7943

More details:

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

Desaspidin [INN] [Wiki] [REDIRECT]
2,4-Cyclohexadien-1-one, 4-[[2,4-dihydroxy-6-methoxy-3-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(1-oxobutyl)- [ACD/Index Name]
2-Butyryl-4-(3-butyryl-2,4-dihydroxy-6-methoxybenzyl)-3,5-dihydroxy-6,6-dimethyl-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Butyryl-4-(3-butyryl-2,4-dihydroxy-6-methoxybenzyl)-3,5-dihydroxy-6,6-dimethyl-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
2-Butyryl-4-(3-butyryl-2,4-dihydroxy-6-méthoxybenzyl)-3,5-dihydroxy-6,6-diméthyl-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
desaspidina [Spanish] [INN]
Desaspidine [French] [INN]
desaspidinum [Latin] [INN]
2-butanoyl-4-(3-butanoyl-2,4-dihydroxy-6-methoxybenzyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
2-BUTANOYL-4-[(3-BUTANOYL-2,4-DIHYDROXY-6-METHOXYPHENYL)METHYL]-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2068482 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 211.3±25.0 °C
Index of Refraction: 1.599
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 22.67
ACD/KOC (pH 5.5): 121.99
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 341.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-019  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.665
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7926 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 :   7.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.212E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -16.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1072
   Biowin2 (Non-Linear Model)     :   0.6141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2326  (months      )
   Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6028
   Biowin6 (MITI Non-Linear Model):   0.2064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5800
 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):  6.16E-014 Pa (4.62E-016 mm Hg)
  Log Koa (Koawin est  ): 21.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+007 
       Octanol/air (Koa) model:  3.27E+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 = 496.2274 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.519 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    :  147.3
      Log Koc:  2.168 

 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 = 2.024 (BCF = 105.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+015  hours   (6.575E+013 days)
    Half-Life from Model Lake : 1.721E+016  hours   (7.173E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.006           0.437        1000       
   Water     9.48            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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