ChemSpider 2D Image | 2-(2-(2-Ethyl-4-methylene-5-oxotetrahydro-2-furanyl)ethyl)-1H-isoindole-1,3(2H)-dione | C17H17NO4

2-(2-(2-Ethyl-4-methylene-5-oxotetrahydro-2-furanyl)ethyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID327454

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[2-(2-ethyltetrahydro-4-methylene-5-oxo-2-furanyl)ethyl]- [ACD/Index Name]
2-(2-(2-Ethyl-4-methylene-5-oxotetrahydro-2-furanyl)ethyl)-1H-isoindole-1,3(2H)-dione
2-[2-(2-Ethyl-4-methylen-5-oxotetrahydro-2-furanyl)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(2-Ethyl-4-methylene-5-oxotetrahydro-2-furanyl)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(2-Éthyl-4-méthylène-5-oxotétrahydro-2-furanyl)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

AIDS136907 [DBID]
AIDS-136907 [DBID]
NCI60_013363 [DBID]
NSC640168 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±24.0 °C
Index of Refraction: 1.599
Molar Refractivity: 79.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.77
ACD/KOC (pH 5.5): 450.44
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.77
ACD/KOC (pH 7.4): 450.44
Polar Surface Area: 64 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 231.5±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-011  (Modified Grain method)
    Subcooled liquid VP: 5.12E-009 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):  69.65
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -8.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5953
   Biowin2 (Non-Linear Model)     :   0.7530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4466
   Biowin6 (MITI Non-Linear Model):   0.2335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0233
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 11.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  0.0424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9138 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.3
      Log Koc:  2.358 

 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 = 1.329 (BCF = 21.32)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+007  hours   (6.976E+005 days)
    Half-Life from Model Lake : 1.827E+008  hours   (7.61E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0722          4.89         1000       
   Water     17.1            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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