3,3′,5,5′-tetramethylbenzidine C16H20N2 structure – Flashcards

Flashcard maker : Jacob Patel

Molecular Formula C16H20N2
Average mass 240.343 Da
Density 1.1±0.1 g/cm3
Boiling Point 368.6±37.0 °C at 760 mmHg
Flash Point 210.8±26.0 °C
Molar Refractivity 78.6±0.3 cm3
Polarizability 31.2±0.5 10-24cm3
Surface Tension 45.5±3.0 dyne/cm
Molar Volume 224.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      168-171 °C SynQuest
      170 °C TCI T1023
      168-171 °C Alfa Aesar
      300 °C Alfa Aesar
      198 °C Jean-Claude Bradley Open Melting Point Dataset 22664
      170 °C Jean-Claude Bradley Open Melting Point Dataset 3204
      168-171 °C Alfa Aesar A13868
      168-170 °C Acemol AMBZ0086
      168-171 °C SynQuest 64776, 3730-1-Y4
      168-171 °C Oakwood 045135
      168 °C Biosynth T-2095, T-2100, T-2101, T-2102
      168-171 °C LabNetwork LN00195431
    • Experimental Boiling Point:

      100 °C Acemol AMBZ0086
    • Experimental Flash Point:

    • Experimental Gravity:

      1 g/mL Acemol AMBZ0086
    • Experimental Solubility:

      10Mm in DMSO MedChem Express http://www.medchemexpress.com/IPTG.html, HY-15930
      water?0.004 mg/ml MedChem Express HY-15930
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      170 °C TCI
      170 °C TCI T2573, T1023
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      22-36/37/38 Alfa Aesar A13868
      26-36/37 Alfa Aesar A13868
      26-36/37-60 Alfa Aesar
      36/37/38-40-68 Alfa Aesar
      GHS07; GHS09 Novochemy
      H302-H315-H319-H335 Alfa Aesar A13868
      H332; H403 Novochemy
      Irritant/Light Sensitive/Store under Argon SynQuest 3730-1-Y4, 64776
      P261; P262 Biosynth T-2095, T-2100, T-2101
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13868
      P301+P310; P337+P313 Novochemy
      R36/37/38 SynQuest 3730-1-Y4
      R52/53 Novochemy
      S22,S24/25,S26,S36/37/39,S45 SynQuest 3730-1-Y4
      Warning Alfa Aesar A13868
      Warning Novochemy
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13868
      Xi Abblis Chemicals AB1006855
    • Bio Activity:

      3,3?,5,5?-Tetramethylbenzidine(TMB) is a chromogenic substrate used in staining procedures in immunohistochemistry as well as being a visualising reagent used in enzyme-linked immunosorbent assays (ELISA). MedChem Express HY-15930
      3,3’,5,5’-Tetramethylbenzidine(TMB) is a chromogenic substrate used in staining procedures in immunohistochemistry as well as being a visualising reagent used in enzyme-linked immunosorbent assays (EL
      ISA). MedChem Express http://www.medchemexpress.com/IPTG.html
      Biochemical assay reagents MedChem Express HY-15930
      Biochemical Reagent MedChem Express HY-15930
      Biochemical Reagent; MedChem Express HY-15930
  • Gas Chromatography
    • Retention Index (Kovats):

      2443 (estimated with error: 83) NIST Spectra mainlib_235605, replib_90858, replib_191051

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

Density: 1.1±0.1 g/cm3
Boiling Point: 368.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 210.8±26.0 °C
Index of Refraction: 1.618
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 94.43
ACD/KOC (pH 5.5): 878.65
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.59
ACD/KOC (pH 7.4): 963.87
Polar Surface Area: 52 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 224.4±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) = 4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 416.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 161.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.02E-008 (Modified Grain method)
 MP (exp database): 198 deg C
 Subcooled liquid VP: 3.33E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.228
 log Kow used: 4.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.66E-011 atm-m3/mole
 Group Method: 9.30E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.11 (KowWin est)
 Log Kaw used: -8.504 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.614
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3843
 Biowin2 (Non-Linear Model) : 0.1290
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0987 (months )
 Biowin4 (Primary Survey Model) : 3.0101 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1196
 Biowin6 (MITI Non-Linear Model): 0.0057
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5884
 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): 0.000444 Pa (3.33E-006 mm Hg)
 Log Koa (Koawin est ): 12.614
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00676 
 Octanol/air (Koa) model: 1.01 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.196 
 Mackay model : 0.351 
 Octanol/air (Koa) model: 0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 76.1872 E-12 cm3/molecule-sec
 Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.685 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.047E+004
 Log Koc: 4.311 

 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 = 2.466 (BCF = 292.7)
 log Kow used: 4.11 (estimated)

 Volatilization from Water:
 Henry LC: 9.3E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.76E+006 hours (4.067E+005 days)
 Half-Life from Model Lake : 1.065E+008 hours (4.436E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 35.33 percent
 Total biodegradation: 0.36 percent
 Total sludge adsorption: 34.97 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000764 3.37 1000 
 Water 8.39 1.44e+003 1000 
 Soil 88.3 2.88e+003 1000 
 Sediment 3.29 1.3e+004 0 
 Persistence Time: 2.93e+003 hr


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