ChemSpider 2D Image | malabaricone B | C21H26O4

malabaricone B

  • Molecular FormulaC21H26O4
  • Average mass342.429 Da
  • Monoisotopic mass342.183105 Da
  • ChemSpider ID143087

More details:

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

1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanon [German] [ACD/IUPAC Name]
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone [ACD/IUPAC Name]
1-(2,6-Dihydroxyphényl)-9-(4-hydroxyphényl)-1-nonanone [French] [ACD/IUPAC Name]
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)- [ACD/Index Name]
63335-24-0 [RN]
malabaricone B
7154-88-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489354/
Malabaricon-B

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

AIDS133722 [DBID]
AIDS-133722 [DBID]
NSC287967 [DBID]
NSC630196 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 292.3±25.2 °C
Index of Refraction: 1.591
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9178.76
ACD/KOC (pH 5.5): 23815.81
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5005.36
ACD/KOC (pH 7.4): 12987.24
Polar Surface Area: 78 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 292.5±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.03142
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   4.77E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9934
   Biowin2 (Non-Linear Model)     :   0.7303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3515
   Biowin6 (MITI Non-Linear Model):   0.2077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0785
 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):  6.64E-008 Pa (4.98E-010 mm Hg)
  Log Koa (Koawin est  ): 16.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.2 
       Octanol/air (Koa) model:  4.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9761 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.257E+005
      Log Koc:  5.796 

 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 = 2.298 (BCF = 198.6)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+008  hours   (4.383E+006 days)
    Half-Life from Model Lake : 1.148E+009  hours   (4.781E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0148          1.2          1000       
   Water     2.11            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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