ethylbenzylamine C9H13N structure

C9H13N structure
Molecular Formula C9H13N
Average mass 135.206 Da
Density 0.9±0.1 g/cm3
Boiling Point 191.3±9.0 °C at 760 mmHg
Flash Point 66.7±0.0 °C
Molar Refractivity 44.0±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 147.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-33292]
    • Safety:

      20/21/22 Novochemy
      [NC-33292]
      20/21/36/37/39 Novochemy
      [NC-33292]
      26-36/37/39-45 Alfa Aesar L05651
      34 Alfa Aesar L05651
      8 Alfa Aesar L05651
      CORROSIVE Alfa Aesar L05651
      Corrosive/Air Sensitive SynQuest 3731-1-04
      Danger Alfa Aesar L05651
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L05651
      GHS07; GHS09 Novochemy
      [NC-33292]
      H314 Alfa Aesar L05651
      H332; H403 Novochemy
      [NC-33292]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-33292]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L05651
      Warning Novochemy
      [NC-33292]
      Xn Novochemy
      [NC-33292]
  • Gas Chromatography
    • Retention Index (Kovats):

      1191 (estimated with error: 83) NIST Spectra mainlib_235220, replib_221311, replib_379762
    • Retention Index (Normal Alkane):

      1120 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 14321278; 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):

      1103.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 14321278; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1577 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 14321278; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 191.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 66.7±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 12 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 147.6±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) = 1.82
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 208.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 2.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.486 (Mean VP of Antoine & Grain methods)
 BP (exp database): 194 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.491e+004
 log Kow used: 1.82 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.78E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.471E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.82 (exp database)
 Log Kaw used: -4.138 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.958
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9651
 Biowin2 (Non-Linear Model) : 0.9820
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9468 (weeks )
 Biowin4 (Primary Survey Model) : 3.7008 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3784
 Biowin6 (MITI Non-Linear Model): 0.3236
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6935
 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): 59.1 Pa (0.443 mm Hg)
 Log Koa (Koawin est ): 5.958
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.08E-008 
 Octanol/air (Koa) model: 2.23E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-006 
 Mackay model : 4.06E-006 
 Octanol/air (Koa) model: 1.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.3848 E-12 cm3/molecule-sec
 Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.503 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 994.2
 Log Koc: 2.997 

 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 = 0.701 (BCF = 5.028)
 log Kow used: 1.82 (expkow database)

 Volatilization from Water:
 Henry LC: 1.78E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 383.7 hours (15.99 days)
 Half-Life from Model Lake : 4283 hours (178.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.21 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.01 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.362 3.01 1000 
 Water 34.2 360 1000 
 Soil 65.3 720 1000 
 Sediment 0.101 3.24e+003 0 
 Persistence Time: 400 hr




 

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