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ChemSpider 2D Image | pawhuskin C | C24H28O4

pawhuskin C

  • Molecular FormulaC24H28O4
  • Average mass380.477 Da
  • Monoisotopic mass380.198761 Da
  • ChemSpider ID9569789

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

1,2-Benzenediol, 4-[(E)-2-[4-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,5-dihydroxyphenyl]ethenyl]- [ACD/Index Name]
4-[(E)-2-{4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxyphenyl}vinyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(E)-2-{4-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-3,5-dihydroxyphényl}vinyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(E)-2-{4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxyphenyl}vinyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
pawhuskin C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476923/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 270.1±26.1 °C
Index of Refraction: 1.661
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13720.79
ACD/KOC (pH 5.5): 31848.39
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13405.69
ACD/KOC (pH 7.4): 31116.99
Polar Surface Area: 81 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 318.1±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  0.009825
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -17.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0843
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0792
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 24.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  4.83E+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 = 434.3997 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 441.9996 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.728 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   17.423 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.599998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   111.199997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.737 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    14.840 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.702E+007
      Log Koc:  7.672 

 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 = 4.463 (BCF = 2.907e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.168E+015  hours   (2.153E+014 days)
    Half-Life from Model Lake : 5.637E+016  hours   (2.349E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       6.98e-008       0.189        1000       
   Water     1.7             900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 4.04e+003 hr

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