ChemSpider 2D Image | Benzylmethylamine | C8H11N

Benzylmethylamine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID7386

More details:






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

103-67-3 [RN]
Benzenemethanamine, N-methyl- [ACD/Index Name]
BENZYLAMINE, N-METHYL
Benzylmethylamine
methylbenzylamine
N-benzyl-N-methylamine
N-Methyl-1-phenylmethanamin [German] [ACD/IUPAC Name]
N-Methyl-1-phenylmethanamine [ACD/IUPAC Name]
N-Méthyl-1-phénylméthanamine [French] [ACD/IUPAC Name]
N-methyl-benzylamine
More...

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

538779_ALDRICH [DBID]
AI3-26793 [DBID]
AIDS011069 [DBID]
AIDS-011069 [DBID]
B25606_ALDRICH [DBID]
KBio2_001842 [DBID]
KBio2_004410 [DBID]
KBio2_006978 [DBID]
KBioGR_002247 [DBID]
KBioSS_001842 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or faintly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable, but may be air sensitive through reaction withcarbon dioxide. Combustible. Incompatible with strong oxidizingagents, acids, acid chlorides, acid anhydrides, carbon dioxide. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-34 Alfa Aesar A13746
      26-36/37/39-45 Alfa Aesar A13746
      8 Alfa Aesar A13746
      Corrosive/Toxic/Harmful/Air Sensitive/Store under Argon SynQuest 3631-1-X0, 60408
      Danger Alfa Aesar A13746
      Danger Biosynth W-108843
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A13746
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A13746
      GHS05; GHS08 Biosynth W-108843
      H301-H314 Alfa Aesar A13746
      H314; H317; H334 Biosynth W-108843
      P261; P280; P305+P351+P338; P310 Biosynth W-108843
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A13746
      Safety glasses, adequate ventilation, rubber gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1092 (estimated with error: 83) NIST Spectra mainlib_118688, replib_230517, replib_379760
    • Retention Index (Normal Alkane):

      1078 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 103673; 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):

      1026 (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: 103673; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 180.5±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: 77.8±0.0 °C
Index of Refraction: 1.513
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 131.1±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) =  1.54
    Log Kow (Exper. database match) =  1.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.942  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  180.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.095e+004
       log Kow used: 1.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  PEDDLE,CJ & TURNER,WES (1913)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24592 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  PEDDLE,CJ & TURNER,WES (1913)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (exp database)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3707
   Biowin6 (MITI Non-Linear Model):   0.3183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6675
 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):  114 Pa (0.856 mm Hg)
  Log Koa (Koawin est  ): 5.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-008 
       Octanol/air (Koa) model:  1.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.49E-007 
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7961 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539
      Log Koc:  2.732 

 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 = 0.470 (BCF = 2.954)
       log Kow used: 1.52 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      482.1  hours   (20.09 days)
    Half-Life from Model Lake :       5352  hours   (223 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            3.3          1000       
   Water     38.3            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 380 hr




                    

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