ChemSpider 2D Image | rapanone | C19H30O4

rapanone

  • Molecular FormulaC19H30O4
  • Average mass322.439 Da
  • Monoisotopic mass322.214417 Da
  • ChemSpider ID90945

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-tridecyl- [ACD/Index Name]
2,5-Dihydroxy-3-tridecyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dihydroxy-3-tridecyl-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Dihydroxy-3-tridécyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
573-40-0 [RN]
rapanone
2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinone
FS-6607
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462801/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS104286 [DBID]
AIDS-104286 [DBID]
C10399 [DBID]
NSC 340285 [DBID]
NSC340285 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 244.3±25.2 °C
Index of Refraction: 1.530
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 4.87
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 75 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 293.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-013  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  0.2578
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4607e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -2.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0336
   Biowin2 (Non-Linear Model)     :   0.8325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0599  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9102
   Biowin6 (MITI Non-Linear Model):   0.8903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1589
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.53E-009 Pa (5.65E-011 mm Hg)
  Log Koa (Koawin est  ): 7.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  1.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9957 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 2.399 (BCF = 250.4)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.82  hours
    Half-Life from Model Lake :      301.3  hours   (12.56 days)

 Removal In Wastewater Treatment:
    Total removal:              85.67  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.53  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.306           4.82         1000       
   Water     12.4            360          1000       
   Soil      59.6            720          1000       
   Sediment  27.7            3.24e+003    0          
     Persistence Time: 679 hr

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