ChemSpider 2D Image | MFCD16251690 | C21H22O5

MFCD16251690

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID8122237

  • Double-bond stereo - Double-bond stereo

More details:

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

206978-14-5 [RN]
4-(((E)-5-(3,3-dimethyl-2-oxiranyl)-3-methyl-2-pentenyl)oxy)-7H-furo(3,2-g)chromen-7-one
4-[[(2E)-5-(3,3-dimethyl-2-oxiranyl)-3-methyl-2-penten-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one
4-{[(2E)-5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-2-penten-1-yl]oxy}-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4-{[(2E)-5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-2-penten-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4-{[(2E)-5-(3,3-Diméthyl-2-oxiranyl)-3-méthyl-2-pentén-1-yl]oxy}-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
5-(6',7'-Epoxy)geranyloxypsoralen
6',7'-epoxybergamottin
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-5-(3,3-dimethyloxiranyl)-3-methyl-2-penten-1-yl]oxy]- [ACD/Index Name]
Epoxybergamottin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7827230 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 923.14
ACD/KOC (pH 5.5): 4614.66
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 923.14
ACD/KOC (pH 7.4): 4614.66
Polar Surface Area: 61 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 292.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  1.456
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3531
   Biowin2 (Non-Linear Model)     :   0.2967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4680
   Biowin6 (MITI Non-Linear Model):   0.1181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0337
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 11.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.0927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.1180 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8785
      Log Koc:  3.944 

 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 = 2.542 (BCF = 348.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+006  hours   (4.38E+004 days)
    Half-Life from Model Lake : 1.147E+007  hours   (4.778E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0144          0.458        1000       
   Water     15              900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  5.76            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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