ChemSpider 2D Image | phaeochromycin A | C18H16O5

phaeochromycin A

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID10217085

More details:



Featured data source



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

2H-Pyran-2-one, 6-(4,5-dihydroxy-2-propyl-1-naphthalenyl)-4-hydroxy- [ACD/Index Name]
6-(4,5-Dihydroxy-2-propyl-1-naphthyl)-4-hydroxy-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-(4,5-Dihydroxy-2-propyl-1-naphthyl)-4-hydroxy-2H-pyran-2-one [ACD/IUPAC Name]
6-(4,5-Dihydroxy-2-propyl-1-naphtyl)-4-hydroxy-2H-pyran-2-one [French] [ACD/IUPAC Name]
phaeochromycin A [Wiki]
6-(4,5-dihydroxy-2-propylnaphthalen-1-yl)-4-hydroxy-2H-pyran-2-one
CHEMBL487190
Phaeochromycins A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 515.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 189.8±23.6 °C
Index of Refraction: 1.717
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 9.81
ACD/KOC (pH 5.5): 99.96
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 218.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-014  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  367.6
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -15.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2181
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.2312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5980
 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):  7E-010 Pa (5.25E-012 mm Hg)
  Log Koa (Koawin est  ): 17.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+003 
       Octanol/air (Koa) model:  1.75E+005 
   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 = 293.8849 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.205 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   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    :  4446
      Log Koc:  3.648 

 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 = 1.132 (BCF = 13.54)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+014  hours   (5.245E+012 days)
    Half-Life from Model Lake : 1.373E+015  hours   (5.722E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       3.99e-005       0.668        1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 745 hr




                    

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