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ChemSpider 2D Image | 1875737 | C16H11N

1875737

  • Molecular FormulaC16H11N
  • Average mass217.265 Da
  • Monoisotopic mass217.089142 Da
  • ChemSpider ID14613

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1606-67-3 [RN]
1875737
1-aminopyrene
1-Pyrenamin [German] [ACD/IUPAC Name]
1-Pyrenamine [ACD/Index Name] [ACD/IUPAC Name]
1-Pyrénamine [French] [ACD/IUPAC Name]
216-521-3 [EINECS]
3-AMINOPYRENE
aminopyrene
MFCD00004140 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LUW9EO1681 [DBID]
A77903_ALDRICH [DBID]
BRN 1875737 [DBID]
CCRIS 760 [DBID]
NSC 11436 [DBID]
NSC11436 [DBID]
UNII:LUW9EO1681 [DBID]
UNII-LUW9EO1681 [DBID]
ZINC01504382 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow-green powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

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 OU Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1070 mg kg-1, IPR-MUS LD50 250 mg kg-1, SKN-RBT LD50 > 1 ml kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      22-68 Alfa Aesar 43968
      36/37 Alfa Aesar 43968
      36/37-60 Alfa Aesar 43968
      H341-H302 Alfa Aesar 43968
      IRRITANT Matrix Scientific 099285
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar 43968
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 43968
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar 43968
  • Gas Chromatography
    • Retention Index (Kovats):

      2295 (estimated with error: 174) NIST Spectra mainlib_108049, replib_257603, replib_235735, replib_312954
    • Retention Index (Lee):

      411.2 (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: 1606673; 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
      415.39 (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: 1606673; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 246.2±15.4 °C
Index of Refraction: 1.905
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 780.63
ACD/KOC (pH 5.5): 4019.21
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 831.34
ACD/KOC (pH 7.4): 4280.31
Polar Surface Area: 26 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 164.3±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) =  4.02
    Log Kow (Exper. database match) =  4.31
       Exper. Ref:  Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    MP  (exp database):  115-117 deg C
    Subcooled liquid VP: 3.7E-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):  0.5761
       log Kow used: 4.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-009  atm-m3/mole
   Group Method:   1.20E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (exp database)
  Log Kaw used:  -6.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2469
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7847  (months      )
   Biowin4 (Primary Survey Model) :   2.7236  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0180
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  0.000493 Pa (3.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00608 
       Octanol/air (Koa) model:  0.0419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+005
      Log Koc:  5.060 

 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 = 2.619 (BCF = 415.6)
       log Kow used: 4.31 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.192E+005  hours   (2.997E+004 days)
    Half-Life from Model Lake : 7.846E+006  hours   (3.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00505         1.28         1000       
   Water     8.71            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  5.51            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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