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biphenylamine C12H11N structure – Flashcards

Flashcard maker : Kevin Stewart

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₁₁N
Average mass	169.222 Da
Density	1.1±0.1 g/cm³
Boiling Point	299.0±0.0 °C at 760 mmHg
Flash Point	149.9±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:

51 °C TCI B0467

47-52 °C Alfa Aesar

50-53 °C Oxford University Chemical Safety Data (No longer updated) More details

46-50 °C Merck Millipore 3294, 820155

49 °C Jean-Claude Bradley Open Melting Point Dataset 14168

51.5 °C Jean-Claude Bradley Open Melting Point Dataset 15619

50 °C Jean-Claude Bradley Open Melting Point Dataset 2044

51 °C Jean-Claude Bradley Open Melting Point Dataset 20961

47-52 °C Alfa Aesar L05728

47-50 °C SynQuest 3630-1-06

48 °C Biosynth Q-200236

50-52 °C LabNetwork LN00008100

Experimental Boiling Point:

299 °C Alfa Aesar

299 °C Oxford University Chemical Safety Data (No longer updated) More details

299 °C Alfa Aesar L05728

299 °C SynQuest 3630-1-06

299 °C (Literature) LabNetwork LN00008100

Experimental LogP:

2.681 Vitas-M STK345998
Experimental Flash Point:

153 °C Alfa Aesar

153 °C Alfa Aesar

153 °C Biosynth Q-200236

153 °F (67.2222 °C)
Alfa Aesar L05728

153 °C SynQuest 3630-1-06

153 °C LabNetwork LN00008100
Experimental Gravity:

153 g/mL Biosynth Q-200236

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  51 °C TCI
  
  51 °C TCI B0467

Miscellaneous

Appearance:

colourless to purple crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 2340 mg kg-1, ORL-RBT LD50 1020 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

22-40-52/53 Alfa Aesar L05728

36/37-61 Alfa Aesar L05728

GHS07; GHS08 Biosynth Q-200236

H302; H351; H412 Biosynth Q-200236

H351-H412 Alfa Aesar L05728

HARMFUL Alfa Aesar L05728

Harmful SynQuest 3630-1-06

P273; P281 Biosynth Q-200236

P281-P273-P201-P308+P313-P405-P501a Alfa Aesar L05728

R22,R36/37/38,R40,R52/53 SynQuest 3630-1-06

S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 3630-1-06

Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details

Warning Alfa Aesar L05728

Warning Biosynth Q-200236

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L05728

Xn Abblis Chemicals AB1007742

Gas Chromatography

Retention Index (Kovats):

1679 (estimated with error: 83) NIST Spectra mainlib_353132, replib_27134, replib_160761, replib_228656

Retention Index (Lee):

273.12 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 90415; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri

271.35 (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: 90415; 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

273.63 (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: 90415; 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):

1534 (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: 90415; 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):

1584 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 90415; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

1598 (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: 90415; 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

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

Density:	1.1±0.1 g/cm³
Boiling Point:	299.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	53.9±3.0 kJ/mol
Flash Point:	149.9±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:	2.68
ACD/LogD (pH 5.5):	2.68
ACD/BCF (pH 5.5):	63.83
ACD/KOC (pH 5.5):	677.86
ACD/LogD (pH 7.4):	2.69
ACD/BCF (pH 7.4):	65.12
ACD/KOC (pH 7.4):	691.57
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) = 2.84
 Exper. Ref: Hansch,C et al. (1995)

 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): 0.00119 (Modified Grain method)
 MP (exp database): 51 deg C
 BP (exp database): 299 deg C
 Subcooled liquid VP: 0.00206 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): 232.9
 log Kow used: 2.84 (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]: 1.138E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.84 (exp database)
 Log Kaw used: -5.224 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.064
 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): 0.275 Pa (0.00206 mm Hg)
 Log Koa (Koawin est ): 8.064
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-005 
 Octanol/air (Koa) model: 2.84E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000394 
 Mackay model : 0.000873 
 Octanol/air (Koa) model: 0.00227 

 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): 0.000634 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1727
 Log Koc: 3.237 

 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 = 1.487 (BCF = 30.68)
 log Kow used: 2.84 (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: 4.55 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.42 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 19.8 900 1000 
 Soil 79.7 1.8e+003 1000 
 Sediment 0.319 8.1e+003 0 
 Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site

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biphenylamine C12H11N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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