ChemSpider 2D Image | clusiparalicoline A | C27H34O4

clusiparalicoline A

  • Molecular FormulaC27H34O4
  • Average mass422.556 Da
  • Monoisotopic mass422.245697 Da
  • ChemSpider ID8246432

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,1'-Biphenyl]-3,3',4,5'-tetrol, 6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4'-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4'-(3-methyl-2-buten-1-yl)-3,3',4,5'-biphenyltetrol [German] [ACD/IUPAC Name]
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4'-(3-methyl-2-buten-1-yl)-3,3',4,5'-biphenyltetrol [ACD/IUPAC Name]
6-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-4'-(3-méthyl-2-butén-1-yl)-3,3',4,5'-biphényltétrol [French] [ACD/IUPAC Name]
clusiparalicoline A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479283/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 647.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 281.7±26.1 °C
Index of Refraction: 1.597
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 43200.38
ACD/KOC (pH 5.5): 72382.64
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42383.13
ACD/KOC (pH 7.4): 71013.32
Polar Surface Area: 81 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 375.9±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) =  8.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 6.32E-013 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):  0.0002384
       log Kow used: 8.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00078289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.84  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1190
   Biowin2 (Non-Linear Model)     :   0.8578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2472
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0328
 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):  8.43E-011 Pa (6.32E-013 mm Hg)
  Log Koa (Koawin est  ): 24.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+004 
       Octanol/air (Koa) model:  1.58E+012 
   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 = 466.1057 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.522 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  2.371E+008
      Log Koc:  8.375 

 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 = 2.291 (BCF = 195.4)
       log Kow used: 8.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.576E+014  hours   (1.907E+013 days)
    Half-Life from Model Lake : 4.992E+015  hours   (2.08E+014 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       2.17e-005       0.154        1000       
   Water     1.59            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 4.08e+003 hr

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