p-Phenylenediamine C6H8N2 structure – Flashcards

Flashcard maker : Sara Edwards

C6H8N2 structure
Molecular Formula C6H8N2
Average mass 108.141 Da
Density 1.2±0.1 g/cm3
Boiling Point 267.4±13.0 °C at 760 mmHg
Flash Point 135.9±19.3 °C
Molar Refractivity 34.7±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 57.6±3.0 dyne/cm
Molar Volume 94.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      142 °C TCI P0170
      138-142 °C Alfa Aesar
      140 °C Oxford University Chemical Safety Data (No longer updated) More details
      142 °C Jean-Claude Bradley Open Melting Point Dataset 13405
      146 °C Jean-Claude Bradley Open Melting Point Dataset 26425
      140 °C Jean-Claude Bradley Open Melting Point Dataset 15600, 8303
      138-142 °C Alfa Aesar A15680
      140-142 °C LabNetwork LN00224093
    • Experimental Boiling Point:

      267-271 °C Alfa Aesar
      513 F (267.2222 °C)
      NIOSH SS8050000
      267 °C Oxford University Chemical Safety Data (No longer updated) More details
      267-271 °C Alfa Aesar A15680
      267 °C (Literature) LabNetwork LN00224093
    • Experimental Ionization Potent:

      6.89 Ev NIOSH SS8050000
    • Experimental Vapor Pressure:

      <1 mmHg NIOSH SS8050000
    • Experimental LogP:

      -0.684 Vitas-M STL163334
    • Experimental Flash Point:

      156 °C Alfa Aesar
      312 F (155.5556 °C)
      NIOSH SS8050000
      155 °C Oxford University Chemical Safety Data (No longer updated) More details
      156 °C Alfa Aesar
      156 °F (68.8889 °C)
      Alfa Aesar A15680
      156 °C LabNetwork LN00224093
    • Experimental Solubility:

      -0.38 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      Soluble in alcohol, chloroform, ether Alfa Aesar A15680
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      142 °C TCI
      142 °C TCI P0170
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      white to purple crystals Oxford University Chemical Safety Data (No longer updated) More details
      White to slightly red, crystalline solid. NIOSH SS8050000
    • Stability:

      Stable, but oxidizes when exposed to air. Incompatible with oxidizing agents.Store under inert atmosphere. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 80 mg kg-1, IPR-RAT LD50 37 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      23/24/25-36-43-50/53 Alfa Aesar A15680
      28-36/37-45-60-61 Alfa Aesar A15680
      6.1 Alfa Aesar A15680
      Danger Alfa Aesar A15680
      DANGER: POISON, causes CNS injury Alfa Aesar A15680
      GHS07; GHS09 Novochemy
      H301-H311-H330-H400-H410-H319-H317 Alfa Aesar A15680
      H332; H403 Novochemy
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A15680
      P305+P351+P338; P376; P270 Novochemy
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T,N Abblis Chemicals AB1002877
      Toxic/Store under Nitrogen SynQuest 3630-1-09
      Warning Novochemy
      Xn Novochemy
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SS8050000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH SS8050000
    • Symptoms:

      Irritation pharynx, larynx; bronchial asthma; sensitization dermatitis NIOSH SS8050000
    • Target Organs:

      respiratory system, skin NIOSH SS8050000
    • Incompatibility:

      Strong oxidizers NIOSH SS8050000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily NIOSH SS8050000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 mg/m 3 [skin] OSHA PEL : TWA 0.1 mg/m 3 [skin] NIOSH SS8050000
  • Gas Chromatography
    • Retention Index (Kovats):

      1304 (estimated with error: 83) NIST Spectra mainlib_291211, replib_164959
    • Retention Index (Lee):

      212.86 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 106503; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 267.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 135.9±19.3 °C
Index of Refraction: 1.661
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.22
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.94
Polar Surface Area: 52 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 94.0±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) = -0.39
 Log Kow (Exper. database match) = -0.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 253.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 52.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000655 (Modified Grain method)
 MP (exp database): 146 deg C
 BP (exp database): 267 deg C
 Subcooled liquid VP: 0.0111 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): 1.99e+005
 log Kow used: -0.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.7e+004 mg/L (23 deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41093 mg/L
 Wat Sol (Exper. database match) = 37000.00
 Exper. Ref: SEIDELL,A (1941)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.73E-010 atm-m3/mole
 Group Method: 8.88E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.30 (exp database)
 Log Kaw used: -7.560 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.260
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2286
 Biowin2 (Non-Linear Model) : 0.0878
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6903 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4750 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1079
 Biowin6 (MITI Non-Linear Model): 0.0712
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1013
 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): 1.48 Pa (0.0111 mm Hg)
 Log Koa (Koawin est ): 7.260
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.03E-006 
 Octanol/air (Koa) model: 4.47E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.32E-005 
 Mackay model : 0.000162 
 Octanol/air (Koa) model: 0.000357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 176.3599 E-12 cm3/molecule-sec
 Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.728 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.53
 Log Koc: 1.861 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.30 (expkow database)

 Volatilization from Water:
 Henry LC: 8.88E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.856E+005 hours (2.857E+004 days)
 Half-Life from Model Lake : 7.48E+006 hours (3.117E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0112 1.46 1000 
 Water 46.8 900 1000 
 Soil 53.1 1.8e+003 1000 
 Sediment 0.0903 8.1e+003 0 
 Persistence Time: 919 hr


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