ChemSpider 2D Image | dimethylbenzylamine | C9H13N

dimethylbenzylamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID7398

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenemethanamine, N,N-dimethyl- [ACD/Index Name]
benzyl dimethyl amine
dimethylaminomethylbenzene
dimethylbenzylamine [Wiki]
N,N-Dimethyl-1-phenylmethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-phenylmethanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-phénylméthanamine [French] [ACD/IUPAC Name]
N,N-Dimethylbenzylamine [Wiki]
N-benzyl-N,N-dimethylamine
103-83-3 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13365_FLUKA [DBID]
185582_ALDRICH [DBID]
AI3-26794 [DBID]
CCRIS 6693 [DBID]
NCGC00090991-01 [DBID]
NSC 5342 [DBID]
NSC5342 [DBID]
UN2619 [DBID]
  • 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      colourless to light yellow liquid with an amine odour Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 265 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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