Stovine C14H21NO2 structure

C14H21NO2 structure
Molecular Formula C14H21NO2
Average mass 235.322 Da
Density 1.0±0.1 g/cm3
Boiling Point 310.8±25.0 °C at 760 mmHg
Flash Point 103.5±14.0 °C
Molar Refractivity 69.5±0.3 cm3
Polarizability 27.6±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 233.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1621 (estimated with error: 89) NIST Spectra mainlib_120490
      1582 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 644268; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
      1588 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 644268; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
      1590 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 644268; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
      1574 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 644268; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
      2029 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 644268; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1570 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 644268; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1630 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 644268; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1600 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 644268; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 103.5±14.0 °C
Index of Refraction: 1.507
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 46.93
Polar Surface Area: 30 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 233.7±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) = 2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 299.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000747 (Modified Grain method)
 Subcooled liquid VP: 0.00197 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): 991.9
 log Kow used: 2.89 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1349.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.35E-008 atm-m3/mole
 Group Method: 2.68E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.89 (KowWin est)
 Log Kaw used: -5.660 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.550
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5486
 Biowin2 (Non-Linear Model) : 0.8320
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3744 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3006 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4801
 Biowin6 (MITI Non-Linear Model): 0.3263
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9264
 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): 0.263 Pa (0.00197 mm Hg)
 Log Koa (Koawin est ): 8.550
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.14E-005 
 Octanol/air (Koa) model: 8.71E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000412 
 Mackay model : 0.000913 
 Octanol/air (Koa) model: 0.00692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.4745 E-12 cm3/molecule-sec
 Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.556 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000663 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1506
 Log Koc: 3.178 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.440E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.525 years 
 Kb Half-Life at pH 7: 15.247 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.523 (BCF = 33.38)
 log Kow used: 2.89 (estimated)

 Volatilization from Water:
 Henry LC: 2.68E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.351E+004 hours (1396 days)
 Half-Life from Model Lake : 3.657E+005 hours (1.524E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.86 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.74 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 0.0841 3.11 1000 
 Water 17.3 900 1000 
 Soil 82.3 1.8e+003 1000 
 Sediment 0.31 8.1e+003 0 
 Persistence Time: 1.22e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out