ChemSpider 2D Image | 1-(1-Pyrenyl)methanamine | C17H13N

1-(1-Pyrenyl)methanamine

  • Molecular FormulaC17H13N
  • Average mass231.292 Da
  • Monoisotopic mass231.104797 Da
  • ChemSpider ID2073158

More details:

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

1-(1-Pyrenyl)methanamin [German] [ACD/IUPAC Name]
1-(1-Pyrenyl)methanamine [ACD/IUPAC Name]
1-(1-Pyrényl)méthanamine [French] [ACD/IUPAC Name]
1-(pyren-1-yl)methanamine
1-Pyrenemethanamine [ACD/Index Name]
(PYREN-1-YL)METHANAMINE
(pyren-1-ylmethyl)amine
1-pyrenemethylamine
3786-54-7 [RN]
aminomethyl pyrene
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 437.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 223.5±12.3 °C
Index of Refraction: 1.845
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 10.41
ACD/KOC (pH 7.4): 63.07
Polar Surface Area: 26 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 182.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  8.92
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -7.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1340
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   2.8551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0756
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1472
 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):  0.000499 Pa (3.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  0.0652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9286 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+005
      Log Koc:  5.222 

 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 = 2.387 (BCF = 243.9)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.453E+005  hours   (3.939E+004 days)
    Half-Life from Model Lake : 1.031E+007  hours   (4.297E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00494         1.67         1000       
   Water     9               1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  2.77            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement