ChemSpider 2D Image | pseudopyronine B | C18H30O3

pseudopyronine B

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID10480436

More details:

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

2H-Pyran-2-one, 6-heptyl-3-hexyl-4-hydroxy- [ACD/Index Name]
6-Heptyl-3-hexyl-4-hydroxy-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Heptyl-3-hexyl-4-hydroxy-2H-pyran-2-one [ACD/IUPAC Name]
6-Heptyl-3-hexyl-4-hydroxy-2H-pyran-2-one [French] [ACD/IUPAC Name]
pseudopyronine B
420782-01-0 [RN]
6-HEPTYL-3-HEXYL-4-HYDROXYPYRAN-2-ONE
N7-2'-deoxypseudoxanthosine
Sch 419560

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

Density: 1.0±0.1 g/cm3
Boiling Point: 409.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±6.0 kJ/mol
Flash Point: 159.1±21.5 °C
Index of Refraction: 1.494
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 28858.82
ACD/KOC (pH 5.5): 48906.63
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 1170.73
ACD/KOC (pH 7.4): 1984.03
Polar Surface Area: 47 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 295.3±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  0.3456
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.078E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -3.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1571
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4454  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3195  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8916
   Biowin6 (MITI Non-Linear Model):   0.9062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5585
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 9.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  0.000284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.0222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7112 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.4
      Log Koc:  2.904 

 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 = 2.432 (BCF = 270.5)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      204.7  hours   (8.53 days)
    Half-Life from Model Lake :       2377  hours   (99.04 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.66  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00849         0.065        1000       
   Water     18.1            208          1000       
   Soil      54.2            416          1000       
   Sediment  27.7            1.87e+003    0          
     Persistence Time: 370 hr

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