ChemSpider 2D Image | Geiparvarin | C19H18O5

Geiparvarin

  • Molecular FormulaC19H18O5
  • Average mass326.343 Da
  • Monoisotopic mass326.115417 Da
  • ChemSpider ID4743982
  • Double-bond stereo - Double-bond stereo


More details:






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

2H-1-Benzopyran-2-one, 7-((3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl)oxy)-, (E)-
2H-1-Benzopyran-2-one, 7-[[(2E)-3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-buten-1-yl]oxy]- [ACD/Index Name]
7-{[(2E)-3-(5,5-Dimethyl-4-oxo-4,5-dihydro-2-furanyl)-2-buten-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[(2E)-3-(5,5-Dimethyl-4-oxo-4,5-dihydro-2-furanyl)-2-buten-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(2E)-3-(5,5-Diméthyl-4-oxo-4,5-dihydro-2-furanyl)-2-butén-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
Geiparvarin [Wiki]
36413-91-9 [RN]
7-[3-(5,5-Dimethyl-4-oxo-4,5-dihydro-furan-2-yl)-but-2-enyloxy]-chromen-2-one

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

NSC 142227 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 533.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 304.7±18.1 °C
Index of Refraction: 1.579
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.66
ACD/KOC (pH 5.5): 883.36
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.66
ACD/KOC (pH 7.4): 883.36
Polar Surface Area: 62 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 262.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  369.9
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1055
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.0604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9601
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 8.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  2.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.00197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 545.4371 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.119 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   175.972504 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.378 Min
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.65
      Log Koc:  1.355 

 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 = 0.531 (BCF = 3.4)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+005  hours   (4562 days)
    Half-Life from Model Lake : 1.195E+006  hours   (4.978E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00783         0.117        1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 723 hr




                    

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