ChemSpider 2D Image | pharacine | C24H24O8

pharacine

  • Molecular FormulaC24H24O8
  • Average mass440.443 Da
  • Monoisotopic mass440.147125 Da
  • ChemSpider ID8631328

More details:

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

3,8,15,20-Tetraoxatricyclo[20.2.2.210,13]octacosa-1(24),10,12,22,25,27-hexaen-2,9,14,21-tetron [German] [ACD/IUPAC Name]
3,8,15,20-Tetraoxatricyclo[20.2.2.210,13]octacosa-1(24),10,12,22,25,27-hexaene-2,9,14,21-tetrone [ACD/IUPAC Name]
3,8,15,20-Tétraoxatricyclo[20.2.2.210,13]octacosa-1(24),10,12,22,25,27-hexaène-2,9,14,21-tétrone [French] [ACD/IUPAC Name]
3,8,15,20-Tetraoxatricyclo[20.2.2.210,13]octacosa-10,12,22,24,25,27-hexaene-2,9,14,21-tetrone [ACD/Index Name]
63440-93-7 [RN]
pharacine
3,8,15,20-tetraoxatricyclo[20.2.2.2,10,13]octacosa-1(24),10,12,22,25,27-hexaene-2,9,14,21-tetrone
3,8,15,20-Tetraoxatricyclo[20.2.2.210,13]octacosa-1(24),10,12,22,25,27-hexaene-2,9,14,21-tetrone
3,8,15,20-Tetraoxatricyclo[20.2.2.210,13]octacosa-10,12,22,24,25,27-hexaene-2,9,14,21-tetrone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465483/
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 753.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±3.0 kJ/mol
    Flash Point: 322.4±32.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 644.43
    ACD/KOC (pH 5.5): 3567.88
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.43
    ACD/KOC (pH 7.4): 3567.88
    Polar Surface Area: 105 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 364.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-017  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.009823
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   6.74E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2346
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7867  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1281  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0003
   Biowin6 (MITI Non-Linear Model):   0.9204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2001
 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):  1.67E-011 Pa (1.25E-013 mm Hg)
  Log Koa (Koawin est  ): 15.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+005 
       Octanol/air (Koa) model:  338 
   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 =  13.2896 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.859E+006
      Log Koc:  6.269 

 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 = 3.025 (BCF = 1059)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.823E+011  hours   (7.596E+009 days)
    Half-Life from Model Lake : 1.989E+012  hours   (8.287E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.476           19.3         1000       
   Water     15.7            360          1000       
   Soil      71.1            720          1000       
   Sediment  12.7            3.24e+003    0          
     Persistence Time: 719 hr

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