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ChemSpider 2D Image | Parviflorone A | C25H32O4

Parviflorone A

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID10211987

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl 3-methyl-2-butenoate [ACD/IUPAC Name]
11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, [(1S,4aS)-1,2,3,4,4a,6-hexahydro-5-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-1-phenanthrenyl]methyl ester [ACD/Index Name]
3-Méthyl-2-buténoate de 11-hydroxy-12-oxoabiéta-5,7,9(11),13-tétraén-19-yle [French] [ACD/IUPAC Name]
Parviflorone A
11-Hydroxy-19-(3-methylbuten-3-oyloxy)-abieta-5,7,9(11),13-tetraene-12-one
66656-54-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 195.9±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16266.93
ACD/KOC (pH 5.5): 35974.84
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15854.72
ACD/KOC (pH 7.4): 35063.22
Polar Surface Area: 64 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 346.5±5.0 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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.84E-010 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):  0.04069
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -4.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.2101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.3049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3755
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1911
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 10.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  0.00923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4901 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.516250 E-17 cm3/molecule-sec
      Half-Life =     0.120 Days (at 7E11 mol/cm3)
      Half-Life =      2.890 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    :  5268
      Log Koc:  3.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.063E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.646  years  
  Kb Half-Life at pH 7:     106.461  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.716 (BCF = 5203)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3259  hours   (135.8 days)
    Half-Life from Model Lake : 3.572E+004  hours   (1488 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0121          0.887        1000       
   Water     4.05            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  53.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

Click to predict properties on the Chemicalize site


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