Dibenzylamine C14H15N structure

C14H15N structure
Molecular Formula C14H15N
Average mass 197.276 Da
Density 1.0±0.1 g/cm3
Boiling Point 300.0±0.0 °C at 760 mmHg
Flash Point 143.3±0.0 °C
Molar Refractivity 63.9±0.3 cm3
Polarizability 25.3±0.5 10-24cm3
Surface Tension 40.6±3.0 dyne/cm
Molar Volume 191.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents, acid anhydrides,acids, acid chlorides, chloroformates. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-34 Alfa Aesar A11554
      26-36/37/39-45 Alfa Aesar A11554
      8 Alfa Aesar A11554
      Corrosive/Harmful/Air Sensitive/Store under Argon SynQuest 3731-1-05
      Danger Alfa Aesar A11554
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A11554
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11554
      H314-H302 Alfa Aesar A11554
      IRRITANT Matrix Scientific 081158
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11554
      Safety glasses, adequate ventilation. If gloves are required, use rubber. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1765 (estimated with error: 83) NIST Spectra mainlib_228942, replib_133240, replib_334206, replib_155085, replib_379587
    • Retention Index (Normal Alkane):

      1670 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 103491; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1688.9 (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: 103491; 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
      2427 (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: 103491; 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: 1.0±0.1 g/cm3
Boiling Point: 300.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 143.3±0.0 °C
Index of Refraction: 1.581
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 47.38
Polar Surface Area: 12 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 191.8±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) = 3.24
 Log Kow (Exper. database match) = 2.67
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 74.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000997 (Modified Grain method)
 MP (exp database): -26 deg C
 BP (exp database): 270 @ 250 mm Hg deg C
 VP (exp database): 7.91E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2414
 log Kow used: 2.67 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 147.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.072E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (exp database)
 Log Kaw used: -5.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.025
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0636
 Biowin2 (Non-Linear Model) : 0.9927
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8317 (weeks )
 Biowin4 (Primary Survey Model) : 3.6162 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1293
 Biowin6 (MITI Non-Linear Model): 0.0757
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4808
 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): 0.105 Pa (0.000791 mm Hg)
 Log Koa (Koawin est ): 8.025
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.84E-005 
 Octanol/air (Koa) model: 2.6E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00103 
 Mackay model : 0.00227 
 Octanol/air (Koa) model: 0.00208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.0625 E-12 cm3/molecule-sec
 Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.425 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.168E+004
 Log Koc: 4.336 

 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 = 1.356 (BCF = 22.69)
 log Kow used: 2.67 (expkow database)

 Volatilization from Water:
 Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7616 hours (317.3 days)
 Half-Life from Model Lake : 8.32E+004 hours (3467 days)

 Removal In Wastewater Treatment:
 Total removal: 3.69 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.58 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.254 2.85 1000 
 Water 25.5 360 1000 
 Soil 74.1 720 1000 
 Sediment 0.235 3.24e+003 0 
 Persistence Time: 476 hr




 

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