ChemSpider 2D Image | N-2-Ethylhexyl bicycloheptenedicarboximide | C17H25NO2

N-2-Ethylhexyl bicycloheptenedicarboximide

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID7934

More details:

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

113-48-4 [RN]
204-029-1 [EINECS]
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
4-(2-Éthylhexyl)-4-azatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro- [ACD/Index Name]
N-2-Ethylhexyl bicycloheptenedicarboximide
T C555 A DVNV IUTJ E1Y4&2 [WLN]
[113-48-4] [RN]
2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MGK-264 [DBID]
36168_RIEDEL [DBID]
AI3-08184 [DBID]
BRN 0025024 [DBID]
Caswell No. 613 [DBID]
ENT 8,184 [DBID]
ENT 8184 [DBID]
EPA Pesticide Chemical Code 057001 [DBID]
HSDB 1745 [DBID]
MGK 264 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Amide; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3885
  • Gas Chromatography

    • Retention Index (Kovats):

      1986 (estimated with error: 174) NIST Spectra mainlib_233148, replib_119024, replib_125541, replib_290029

    • Retention Index (Normal Alkane):

      1965 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 113484; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1978 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 113484; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2004.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 113484; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2012.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 113484; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      2009.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 113484; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri
      2031.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 113484; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 168.4±21.1 °C
Index of Refraction: 1.528
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 358.28
ACD/KOC (pH 5.5): 2343.79
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 358.28
ACD/KOC (pH 7.4): 2343.79
Polar Surface Area: 37 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 253.8±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) =  3.76
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-007  (Modified Grain method)
    MP  (exp database):  -20 deg C
    BP  (exp database):  150 @ 2 mm Hg deg C
    VP  (exp database):  1.80E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.78
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -4.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.7195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1720
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2141
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.00838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0987 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+004
      Log Koc:  4.018 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  2.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3411  hours   (142.1 days)
    Half-Life from Model Lake : 3.735E+004  hours   (1556 days)

 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0897          0.898        1000       
   Water     24.3            360          1000       
   Soil      74              720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 470 hr

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