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ChemSpider 2D Image | kalkipyrone | C20H28O4

kalkipyrone

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID8768073

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(2E,5E,7E,9R)-9-Hydroxy-3,7-dimethyl-2,5,7-decatrien-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(2E,5E,7E,9R)-9-Hydroxy-3,7-dimethyl-2,5,7-decatrien-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
2-[(2E,5E,7E,9R)-9-Hydroxy-3,7-diméthyl-2,5,7-décatrién-1-yl]-6-méthoxy-3,5-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyl-2,5,7-decatrien-1-yl]-6-methoxy-3,5-dimethyl- [ACD/Index Name]
kalkipyrone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445827/
Kalkipyrone A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 523.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 181.3±23.6 °C
Index of Refraction: 1.528
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.93
ACD/KOC (pH 5.5): 2285.65
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.93
ACD/KOC (pH 7.4): 2285.65
Polar Surface Area: 56 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 311.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1.636
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0601
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8229
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 11.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.7888 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.493 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   156.081253 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.573 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.55
      Log Koc:  1.313 

 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 = 3.081 (BCF = 1206)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+005  hours   (1.155E+004 days)
    Half-Life from Model Lake : 3.025E+006  hours   (1.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00491         0.14         1000       
   Water     12.5            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  23.5            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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