N-2-Ethylhexyl bicycloheptenedicarboximide C17H25NO2 structure

C17H25NO2 structure
Molecular Formula C17H25NO2
Average mass 275.386 Da
Density 1.1±0.1 g/cm3
Boiling Point 406.1±45.0 °C at 760 mmHg
Flash Point 168.4±21.1 °C
Molar Refractivity 78.1±0.3 cm3
Polarizability 31.0±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 253.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • 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




 

Click to predict properties on the Chemicalize site