ChemSpider 2D Image | Calopolyanolide D | C25H26O5

Calopolyanolide D

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID9375660

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,10S)-5-Hydroxy-2,3-dimethyl-6-(3-methyl-2-buten-1-yl)-10-phenyl-2,3,9,10-tetrahydro-4H,8H-pyrano[2,3-f]chromen-4,8-dion [German] [ACD/IUPAC Name]
(2S,3R,10S)-5-Hydroxy-2,3-dimethyl-6-(3-methyl-2-buten-1-yl)-10-phenyl-2,3,9,10-tetrahydro-4H,8H-pyrano[2,3-f]chromene-4,8-dione [ACD/IUPAC Name]
(2S,3R,10S)-5-Hydroxy-2,3-diméthyl-6-(3-méthyl-2-butén-1-yl)-10-phényl-2,3,9,10-tétrahydro-4H,8H-pyrano[2,3-f]chromène-4,8-dione [French] [ACD/IUPAC Name]
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4,8-dione, 2,3,9,10-tetrahydro-5-hydroxy-2,3-dimethyl-6-(3-methyl-2-buten-1-yl)-10-phenyl-, (2S,3R,10S)- [ACD/Index Name]
Calopolyanolide D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456953/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 193.8±23.6 °C
Index of Refraction: 1.587
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29241.95
ACD/KOC (pH 5.5): 54597.78
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 16768.75
ACD/KOC (pH 7.4): 31309.01
Polar Surface Area: 73 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 336.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  5.035
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.7166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2601
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2557
 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):  5.57E-011 Pa (4.18E-013 mm Hg)
  Log Koa (Koawin est  ): 13.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+004 
       Octanol/air (Koa) model:  4.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 535.2075 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.389 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   360.037506 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.584 Min
   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    :  336.7
      Log Koc:  2.527 

 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 = 1.774 (BCF = 59.42)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.066E+008  hours   (2.111E+007 days)
    Half-Life from Model Lake : 5.527E+009  hours   (2.303E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00304         0.0659       1000       
   Water     18.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.691           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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