ChemSpider 2D Image | clusiparalicoline B | C27H32O4

clusiparalicoline B

  • Molecular FormulaC27H32O4
  • Average mass420.541 Da
  • Monoisotopic mass420.230072 Da
  • ChemSpider ID8607713

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Benzenediol, 4-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)- [ACD/Index Name]
4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(5-hydroxy-2,2-dimethyl-2H-chromen-7-yl)-1,2-benzenediol [ACD/IUPAC Name]
4-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5-(5-hydroxy-2,2-diméthyl-2H-chromén-7-yl)-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(5-hydroxy-2,2-dimethyl-2H-chromen-7-yl)-1,2-benzoldiol [German] [ACD/IUPAC Name]
clusiparalicoline B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517381/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 624.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 331.8±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 156311.42
ACD/KOC (pH 5.5): 181713.03
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 151565.09
ACD/KOC (pH 7.4): 176195.41
Polar Surface Area: 70 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 371.3±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 2.93E-012 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):  0.0003707
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8974
   Biowin2 (Non-Linear Model)     :   0.7037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0939  (months      )
   Biowin4 (Primary Survey Model) :   3.2152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0193
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2214
 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):  3.91E-010 Pa (2.93E-012 mm Hg)
  Log Koa (Koawin est  ): 22.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+003 
       Octanol/air (Koa) model:  1.29E+010 
   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 = 435.2116 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.695 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.731 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    :  5.23E+007
      Log Koc:  7.719 

 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 = 2.578 (BCF = 378.7)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.064E+012  hours   (2.527E+011 days)
    Half-Life from Model Lake : 6.615E+013  hours   (2.756E+012 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       0.000198        0.204        1000       
   Water     1.17            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

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