dimethylbenzylamine C9H13N structure

C9H13N structure
Molecular Formula C9H13N
Average mass 135.206 Da
Density 0.9±0.1 g/cm3
Boiling Point 181.0±0.0 °C at 760 mmHg
Flash Point 54.4±0.0 °C
Molar Refractivity 44.2±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 146.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with an amine odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 265 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-26-36-45-61 Alfa Aesar A12191
      10-20/21/22-34-52/53 Alfa Aesar A12191
      8 Alfa Aesar A12191
      Danger Alfa Aesar A12191
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12191
      H314-H226-H302-H312-H332-H412 Alfa Aesar A12191
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12191
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1042 (estimated with error: 83) NIST Spectra mainlib_228680, replib_45645, replib_62305, replib_257414
    • Retention Index (Linear):

      1017.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 103833; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1025.5 (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: 103833; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 181.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.517
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.45
Polar Surface Area: 3 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 146.0±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) = 1.75
 Log Kow (Exper. database match) = 1.98
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.92 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-10 deg C
 BP (exp database): 181 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.819e+004
 log Kow used: 1.98 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8825 mg/L
 Wat Sol (Exper. database match) = 12000.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.95E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.998E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (exp database)
 Log Kaw used: -3.919 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.899
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6060
 Biowin2 (Non-Linear Model) : 0.6604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6676 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3696 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2113
 Biowin6 (MITI Non-Linear Model): 0.1542
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6642
 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): 111 Pa (0.836 mm Hg)
 Log Koa (Koawin est ): 5.899
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.69E-008 
 Octanol/air (Koa) model: 1.95E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.72E-007 
 Mackay model : 2.15E-006 
 Octanol/air (Koa) model: 1.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.0609 E-12 cm3/molecule-sec
 Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.564 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.56E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 626.1
 Log Koc: 2.797 

 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 = 0.825 (BCF = 6.677)
 log Kow used: 1.98 (expkow database)

 Volatilization from Water:
 Henry LC: 2.95E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 232 hours (9.665 days)
 Half-Life from Model Lake : 2628 hours (109.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.39 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.13 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.203 3.13 1000 
 Water 31.6 900 1000 
 Soil 68 1.8e+003 1000 
 Sediment 0.119 8.1e+003 0 
 Persistence Time: 773 hr




 

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