Home Page Flashcards 4-Aminobiphenyl C12H11N structure - Flashcards

4-Aminobiphenyl C12H11N structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula	C₁₂H₁₁N
Average mass	169.222 Da
Density	1.1±0.1 g/cm³
Boiling Point	302.0±0.0 °C at 760 mmHg
Flash Point	152.2±14.6 °C
Molar Refractivity	55.1±0.3 cm³
Polarizability	21.8±0.5 10^-24cm³
Surface Tension	44.9±3.0 dyne/cm
Molar Volume	157.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

53 °C Oxford University Chemical Safety Data (No longer updated) More details

54 °C Jean-Claude Bradley Open Melting Point Dataset 14169

53 °C Jean-Claude Bradley Open Melting Point Dataset 15622

53.5 °C Jean-Claude Bradley Open Melting Point Dataset 20908

52-54 °C Alfa Aesar H55424

52-54 °C LabNetwork LN00007430

Experimental Boiling Point:

576 F (302.2222 °C)
NIOSH DU8925000

302 °C Oxford University Chemical Safety Data (No longer updated) More details

191 °C / 15 mm (358.925 °C / 760 mmHg)
Alfa Aesar H55424

53 °C LabNetwork LN00007430

Experimental LogP:

2.769 Vitas-M STK315364
Experimental Solubility:

Slight NIOSH DU8925000

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  53 °C J&K Scientific 196117

Miscellaneous

Appearance:

Colorless crystals with a floral odor. [Note: Turns purple on contact with air.] NIOSH DU8925000

light brown crystalline solid Oxford University Chemical Safety Data (No longer updated) More details

Not Available Novochemy
[NC-01049]

Stability:

Stable, but slowly reacts with oxygen in the air. Combustible. Incompatiblewith strong oxidizing agents, acids, acid anhydrides, acid chlorides. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 500 mg kg-1, ORL-RBT LD50 690 mg kg-1, ORL-MUS LD50 205 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

20/21/22 Novochemy
[NC-01049]

20/21/36/37/39 Novochemy
[NC-01049]

45-22 Alfa Aesar H55424

53-45 Alfa Aesar H55424

9 Alfa Aesar H55424

Danger Alfa Aesar H55424

GHS07; GHS09 Novochemy
[NC-01049]

H304; H332; H403 Novochemy
[NC-01049]

H350-H302 Alfa Aesar H55424

P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
[NC-01049]

P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar H55424

R52/53 Novochemy
[NC-01049]

T Abblis Chemicals AB1003557

Use of this material is banned in many countries. Find an alternative. Oxford University Chemical Safety Data (No longer updated) More details

Warning Novochemy
[NC-01049]

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DU8925000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DU8925000

Symptoms:

Headache, dizziness; drowsiness, dyspnea (breathing difficulty); ataxia, lassitude (weakness, exhaustion); methemoglobinemia; urinary burning; acute hemorrhagic cystitis; [potential occupational carci
nogen] NIOSH DU8925000

Target Organs:

Bladder, skin Cancer Site [bladder cancer] NIOSH DU8925000
Incompatibility:

Oxidized by air NIOSH DU8925000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH DU8925000
Exposure Limits:

NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1011] See Appendix B NIOSH DU8925000

Gas Chromatography

Retention Index (Kovats):

1679 (estimated with error: 83) NIST Spectra mainlib_27135, replib_27793, replib_133999, replib_187805, replib_244556

Retention Index (Lee):

293.92 (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: 92671; 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

295.26 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 92671; 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

294.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 92671; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

298.05 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 92671; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1683 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 92671; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

Retention Index (Linear):

1758 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 92671; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

2636 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 92671; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 92671; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	302.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	54.2±3.0 kJ/mol
Flash Point:	152.2±14.6 °C
Index of Refraction:	1.619
Molar Refractivity:	55.1±0.3 cm³
#H bond acceptors:	1
#H bond donors:	2
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.77
ACD/LogD (pH 5.5):	2.68
ACD/BCF (pH 5.5):	63.60
ACD/KOC (pH 5.5):	669.32
ACD/LogD (pH 7.4):	2.71
ACD/BCF (pH 7.4):	67.18
ACD/KOC (pH 7.4):	707.11
Polar Surface Area:	26 Å²
Polarizability:	21.8±0.5 10^-24cm³
Surface Tension:	44.9±3.0 dyne/cm
Molar Volume:	157.0±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) = 2.84
 Log Kow (Exper. database match) = 2.86
 Exper. Ref: Martin-Villodre,A et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 326.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 88.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000958 (Modified Grain method)
 MP (exp database): 53.5 deg C
 BP (exp database): 302 deg C
 Subcooled liquid VP: 0.00175 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): 223.9
 log Kow used: 2.86 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 128.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.46E-007 atm-m3/mole
 Group Method: 1.73E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.527E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.86 (exp database)
 Log Kaw used: -5.224 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.084
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5613
 Biowin2 (Non-Linear Model) : 0.6219
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7123 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5001 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1250
 Biowin6 (MITI Non-Linear Model): 0.0755
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0824
 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): 0.233 Pa (0.00175 mm Hg)
 Log Koa (Koawin est ): 8.084
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 2.98E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000464 
 Mackay model : 0.00103 
 Octanol/air (Koa) model: 0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 80.2898 E-12 cm3/molecule-sec
 Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.599 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1692
 Log Koc: 3.228 

 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 = 1.502 (BCF = 31.78)
 log Kow used: 2.86 (expkow database)

 Volatilization from Water:
 Henry LC: 1.73E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4404 hours (183.5 days)
 Half-Life from Model Lake : 4.815E+004 hours (2006 days)

 Removal In Wastewater Treatment:
 Total removal: 4.67 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.55 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.134 3.2 1000 
 Water 19.7 900 1000 
 Soil 79.8 1.8e+003 1000 
 Sediment 0.331 8.1e+003 0 
 Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site

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4-Aminobiphenyl C12H11N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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