ChemSpider 2D Image | 2,7-Dimethyl-6-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-2H-chromene-5,8-dione | C22H28O3

2,7-Dimethyl-6-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-2H-chromene-5,8-dione

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID8840239

More details:

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

2,7-Dimethyl-6-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-2H-chromen-5,8-dion [German] [ACD/IUPAC Name]
2,7-Dimethyl-6-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-2H-chromene-5,8-dione [ACD/IUPAC Name]
2,7-Diméthyl-6-(3-méthyl-2-butén-1-yl)-2-(4-méthyl-3-pentén-1-yl)-2H-chromène-5,8-dione [French] [ACD/IUPAC Name]
2H-1-Benzopyran-5,8-dione, 2,7-dimethyl-6-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453422/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 195.6±28.8 °C
Index of Refraction: 1.540
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17494.66
ACD/KOC (pH 5.5): 37901.69
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17494.66
ACD/KOC (pH 7.4): 37901.69
Polar Surface Area: 43 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 318.5±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 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):  0.01067
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -5.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0678
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1810  (months      )
   Biowin4 (Primary Survey Model) :   3.1489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1793
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2327
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9397 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    97.443748 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.935 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1134
      Log Koc:  3.055 

 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 = 4.549 (BCF = 3.538e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+004  hours   (1429 days)
    Half-Life from Model Lake : 3.743E+005  hours   (1.56E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.00233         0.224        1000       
   Water     1.67            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

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