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Home Page Flashcards Cyclopal C12H14N2O3 structure - Flashcards

Cyclopal C12H14N2O3 structure – Flashcards

Flashcard maker : Bettina Hugo

Molecular Formula C12H14N2O3
Average mass 234.251 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 59.8±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 44.7±3.0 dyne/cm
Molar Volume 191.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      139.5 °C Jean-Claude Bradley Open Melting Point Dataset 21235
  • Gas Chromatography

    • Retention Index (Kovats):

      1964 (estimated with error: 89) NIST Spectra mainlib_352170, replib_125695, replib_120591, replib_281544, replib_313013, replib_247784
      1865 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 76686; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.) NIST Spectra nist ri
      1858 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 76686; Active phase: SE-30; Data type: Kovats RI; Authors: Stead, A.H.; Gill, R.; Evans, A.T.; Moffat, A.C., Predictions of gas chromatographic retention characteristics of barbiturates from molecular structure, J. Chromatogr., 234, 1982, 277-283.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1862 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 76686; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1915 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 80 C; End T: 295 C; End time: 8 min; Start time: 1 min; CAS no: 76686; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Friel, P.N.; Logan, B.K.; Formoso, E.J., GC-MS analysis and post-mortem distribution of felbamate in humans, J. Epilepsy, 10, 1997, 283-286.) NIST Spectra nist ri

    • Retention Index (Linear):

      1868 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 76686; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      1933.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 76686; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.84
ACD/KOC (pH 5.5): 137.58
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 92.32
Polar Surface Area: 75 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 191.3±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) = 2.03
 Log Kow (Exper. database match) = 1.51
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 559.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 240.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.97E-011 (Modified Grain method)
 MP (exp database): 139.5 deg C
 Subcooled liquid VP: 8.53E-010 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): 1482
 log Kow used: 1.51 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 444.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.24E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.242E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.51 (exp database)
 Log Kaw used: -10.878 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.388
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4521
 Biowin2 (Non-Linear Model) : 0.1150
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3563 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2151
 Biowin6 (MITI Non-Linear Model): 0.0511
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0403
 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): 1.14E-007 Pa (8.53E-010 mm Hg)
 Log Koa (Koawin est ): 12.388
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 26.4 
 Octanol/air (Koa) model: 0.6 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 95.9381 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.338 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec
 Half-Life = 0.054 Days (at 7E11 mol/cm3)
 Half-Life = 1.297 Hrs
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 245.6
 Log Koc: 2.390 

 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 = 0.463 (BCF = 2.902)
 log Kow used: 1.51 (expkow database)

 Volatilization from Water:
 Henry LC: 3.24E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.766E+009 hours (1.152E+008 days)
 Half-Life from Model Lake : 3.017E+010 hours (1.257E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 0.000416 0.874 1000 
 Water 32.8 900 1000 
 Soil 67.2 1.8e+003 1000 
 Sediment 0.0832 8.1e+003 0 
 Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site

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