Methoxamine C11H17NO3 structure

C11H17NO3 structure
Molecular Formula C11H17NO3
Average mass 211.258 Da
Density 1.1±0.1 g/cm3
Boiling Point 368.4±42.0 °C at 760 mmHg
Flash Point 176.6±27.9 °C
Molar Refractivity 58.8±0.3 cm3
Polarizability 23.3±0.5 10-24cm3
Surface Tension 41.1±3.0 dyne/cm
Molar Volume 189.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1712 (estimated with error: 89) NIST Spectra mainlib_246208, replib_246202
    • Retention Index (Normal Alkane):

      1760 (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: 390283; 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
      1765 (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: 390283; 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
      1726 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 390283; 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
    • Retention Index (Linear):

      1700 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 390283; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) 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: 368.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 176.6±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 65 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 189.1±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) = 0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 323.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3E-007 (Modified Grain method)
 MP (exp database): 212-216 deg C
 Subcooled liquid VP: 2.92E-005 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): 1.85e+005
 log Kow used: 0.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8615e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.38 (KowWin est)
 Log Kaw used: -11.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.629
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2233
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8005 (weeks )
 Biowin4 (Primary Survey Model) : 3.8699 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6340
 Biowin6 (MITI Non-Linear Model): 0.5922
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8444
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00389 Pa (2.92E-005 mm Hg)
 Log Koa (Koawin est ): 11.629
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000771 
 Octanol/air (Koa) model: 0.104 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0271 
 Mackay model : 0.0581 
 Octanol/air (Koa) model: 0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 97.6405 E-12 cm3/molecule-sec
 Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.315 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 29.29
 Log Koc: 1.467 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.38 (estimated)

 Volatilization from Water:
 Henry LC: 1.38E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.167E+009 hours (2.569E+008 days)
 Half-Life from Model Lake : 6.727E+010 hours (2.803E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 4.93e-006 2.63 1000 
 Water 37.8 360 1000 
 Soil 62.2 720 1000 
 Sediment 0.0706 3.24e+003 0 
 Persistence Time: 587 hr




 

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