ChemSpider 2D Image | Bergamottin | C21H22O4

Bergamottin

  • Molecular FormulaC21H22O4
  • Average mass338.397 Da
  • Monoisotopic mass338.151794 Da
  • ChemSpider ID4581520

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

4-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one
4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
4-{[(2E)-3,7-Diméthyl-2,6-octadièn-1-yl]oxy}-7H-furo[3,2-g]chromén-7-one [French]
4-{[(2E)-3,7-dimethyl-2,6-octadienyl]oxy}-7H-furo[3,2-g]chromen-7-one
4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
7380-40-7 [RN]
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1353914 [DBID]
01338_FLUKA [DBID]
NCGC00017345-01 [DBID]
NCI60_038939 [DBID]
NSC710599 [DBID]
TNP00285 [DBID]
ZINC01658570 [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: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11347.41
ACD/KOC (pH 5.5): 27802.52
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11347.41
ACD/KOC (pH 7.4): 27802.52
Polar Surface Area: 49 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 293.4±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.1171
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -4.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8920
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4402
   Biowin6 (MITI Non-Linear Model):   0.1567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4448
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 10.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.0548 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.945E+004
      Log Koc:  4.998 

 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 = 3.616 (BCF = 4133)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1215  hours   (50.63 days)
    Half-Life from Model Lake : 1.341E+004  hours   (558.8 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.76  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       0.00583         0.245        1000       
   Water     6.39            900          1000       
   Soil      43.5            1.8e+003     1000       
   Sediment  50.1            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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