ChemSpider 2D Image | 2(3H)-Furanone, dihydro-5-(1-iodo-3,6,9,12,15-octadecapentaenyl)- | C22H31IO2

2(3H)-Furanone, dihydro-5-(1-iodo-3,6,9,12,15-octadecapentaenyl)-

  • Molecular FormulaC22H31IO2
  • Average mass454.385 Da
  • Monoisotopic mass454.136871 Da
  • ChemSpider ID4948053
  • Double-bond stereo - Double-bond stereo


More details:






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

2(3H)-Furanone, dihydro-5-(1-iodo-3,6,9,12,15-octadecapentaenyl)-
2(3H)-Furanone, dihydro-5-[(3E,6E,9E,12E,15E)-1-iodo-3,6,9,12,15-octadecapentaen-1-yl]- [ACD/Index Name]
5-[(3E,6E,9E,12E,15E)-1-Iod-3,6,9,12,15-octadecapentaen-1-yl]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-[(3E,6E,9E,12E,15E)-1-Iodo-3,6,9,12,15-octadecapentaen-1-yl]dihydro-2(3H)-furanone [ACD/IUPAC Name]
5-[(3E,6E,9E,12E,15E)-1-Iodo-3,6,9,12,15-octadécapentaén-1-yl]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-[(3E,6E,9E,12E,15E)-1-IODOOCTADECA-3,6,9,12,15-PENTAEN-1-YL]OXOLAN-2-ONE
5-[(3E,6E,9E,12E,15E)-1-iodooctadeca-3,6,9,12,15-pentaenyl]oxolan-2-one
5-Ihdpl
5-Iodo-4-hydroxy-7,10,13,16,19-docosapentaenoic acid γ-lactone
78144-19-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18950.94
ACD/KOC (pH 5.5): 40134.21
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18950.94
ACD/KOC (pH 7.4): 40134.21
Polar Surface Area: 26 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 362.9±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) =  8.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  0.0001792
       log Kow used: 8.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-004  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.006E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.07  (KowWin est)
  Log Kaw used:  -1.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8138
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3351
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (Koawin est  ): 9.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.0786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3152 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 329.3152 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.436 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.385 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    25.388 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    16.502 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.619E+005
      Log Koc:  5.821 

 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 = 3.344 (BCF = 2206)
       log Kow used: 8.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3450  hours   (143.7 days)
    Half-Life from Model Lake : 3.781E+004  hours   (1576 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00437         0.286        1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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