ChemSpider 2D Image | 2,5-Furandione, 3-(2-ethyl-2-hexenyl)dihydro- | C12H18O3

2,5-Furandione, 3-(2-ethyl-2-hexenyl)dihydro-

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID4943950

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Furandione, 3-(2-ethyl-2-hexenyl)dihydro-
2,5-Furandione, 3-[(2E)-2-ethyl-2-hexen-1-yl]dihydro- [ACD/Index Name]
3-[(2E)-2-Ethyl-2-hexen-1-yl]dihydro-2,5-furandion [German] [ACD/IUPAC Name]
3-[(2E)-2-Ethyl-2-hexen-1-yl]dihydro-2,5-furandione [ACD/IUPAC Name]
3-[(2E)-2-Éthyl-2-hexén-1-yl]dihydro-2,5-furanedione [French] [ACD/IUPAC Name]
(2-EH)SA
80049-88-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 147.8±16.5 °C
Index of Refraction: 1.477
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.40
ACD/KOC (pH 5.5): 372.20
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.40
ACD/KOC (pH 7.4): 372.20
Polar Surface Area: 43 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 202.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00239  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.486
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -2.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.8661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3234
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3091
 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):  0.319 Pa (0.00239 mm Hg)
  Log Koa (Koawin est  ): 6.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-006 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00034 
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  9.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4253 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.4
      Log Koc:  2.035 

 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 = 2.770 (BCF = 589.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.887  hours
    Half-Life from Model Lake :      196.7  hours   (8.197 days)

 Removal In Wastewater Treatment:
    Total removal:              58.47  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.98  percent
    Total to Air:                2.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0667          0.52         1000       
   Water     18.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  7.1             3.24e+003    0          
     Persistence Time: 462 hr

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