4-Methylbenzylamine C8H11N structure

Flashcard maker : Viola Marenco

Molecular FormulaC8H11N
Average mass121.180 Da
Density1.0±0.1 g/cm3
Boiling Point195.0±0.0 °C at 760 mmHg
Flash Point75.0±0.0 °C
Molar Refractivity39.5±0.3 cm3
Polarizability15.7±0.5 10-24cm3
Surface Tension37.4±3.0 dyne/cm
Molar Volume125.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      12-13 °C SynQuest
      12-13 °C Alfa Aesar
      12.5 °C Jean-Claude Bradley Open Melting Point Dataset 22970
      12 °C Jean-Claude Bradley Open Melting Point Dataset 5405
      12-13 °C Alfa Aesar A13768
      12-13 °C SynQuest 63175, 3730-1-Y1
      12-13 °C LabNetwork LN00007435
    • Experimental Boiling Point:

      196-197 °C Alfa Aesar
      196-197 °C Alfa Aesar A13768
      195-197 °C SynQuest 63175, 3730-1-Y1
      195 °C LabNetwork LN00007435
    • Experimental Flash Point:

      75 °C Alfa Aesar
      75 °C Alfa Aesar
      75 °F (23.8889 °C)
      Alfa Aesar A13768
      75 °C SynQuest 63175, 3730-1-Y1
      167 °C LabNetwork LN00007435
    • Experimental Gravity:

      0.955 g/mL Alfa Aesar A13768
      0.955 g/mL SynQuest 3730-1-Y1
      0.952 g/mL Fluorochem
      0.952 g/l Fluorochem 078842
    • Experimental Refraction Index:

      1.535 Alfa Aesar A13768
      1.5349 SynQuest 63175, 3730-1-Y1
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      colorless liquid Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      20-23-26-36/37/39-45-60 Alfa Aesar A13768
      20-26-36/37/39-45-60 Alfa Aesar A13768
      34 Alfa Aesar A13768
      36/37/38 Novochemy
      8 Alfa Aesar A13768
      Corrosive/Air Sensitive/Store under Argon SynQuest 3730-1-Y1, 63175
      Danger Alfa Aesar A13768
      Danger Biosynth W-108805
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A13768
      GHS02; GHS07; GHS09 Novochemy
      GHS05 Biosynth W-108805
      H314 Alfa Aesar A13768
      H314 Biosynth W-108805
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 075337
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A13768
      P280; P305+P351+P338; P310 Biosynth W-108805
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13768
  • Gas Chromatography
    • Retention Index (Kovats):

      1150 (estimated with error: 83) NIST Spectra mainlib_234988, replib_70908

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

Density: 1.0±0.1 g/cm3
Boiling Point: 195.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 75.0±0.0 °C
Index of Refraction: 1.542
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 26 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 125.7±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) = 1.62
 Log Kow (Exper. database match) = 1.46
 Exper. Ref: Kril,MB & Fung,HL (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.463 (Mean VP of Antoine & Grain methods)
 MP (exp database): 12.5 deg C
 BP (exp database): 195 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.733e+004
 log Kow used: 1.46 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10390 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.75E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.288E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.46 (exp database)
 Log Kaw used: -4.559 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.019
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8984
 Biowin2 (Non-Linear Model) : 0.9514
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8810 (weeks )
 Biowin4 (Primary Survey Model) : 3.6476 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4035
 Biowin6 (MITI Non-Linear Model): 0.3557
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2525
 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): 56.3 Pa (0.422 mm Hg)
 Log Koa (Koawin est ): 6.019
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-008 
 Octanol/air (Koa) model: 2.56E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-006 
 Mackay model : 4.27E-006 
 Octanol/air (Koa) model: 2.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.0237 E-12 cm3/molecule-sec
 Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.563 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 630
 Log Koc: 2.799 

 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 = 0.424 (BCF = 2.656)
 log Kow used: 1.46 (expkow database)

 Volatilization from Water:
 Henry LC: 6.75E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 956 hours (39.83 days)
 Half-Life from Model Lake : 1.052E+004 hours (438.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.821 7.13 1000 
 Water 38.5 360 1000 
 Soil 60.6 720 1000 
 Sediment 0.0897 3.24e+003 0 
 Persistence Time: 386 hr


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