ChemSpider 2D Image | 1,8-DIAMINOPYRENE | C16H12N2

1,8-DIAMINOPYRENE

  • Molecular FormulaC16H12N2
  • Average mass232.280 Da
  • Monoisotopic mass232.100052 Da
  • ChemSpider ID147933

More details:






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

1,8-DIAMINOPYRENE
1,8-Pyrendiamin [German] [ACD/IUPAC Name]
1,8-Pyrenediamine [ACD/Index Name] [ACD/IUPAC Name]
1,8-Pyrènediamine [French] [ACD/IUPAC Name]
Pyrene-1,8-diamine
[30269-04-6]
30269-04-6 [RN]
MFCD00142575

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 315.1±24.0 °C
Index of Refraction: 1.959
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 143.16
ACD/KOC (pH 5.5): 1149.30
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.86
ACD/KOC (pH 7.4): 1395.73
Polar Surface Area: 52 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 166.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-007 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):  5.181
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   4.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.492E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4878
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6166  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5936  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2286
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  7.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.998 

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

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+005
      Log Koc:  5.278 

 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 = 1.686 (BCF = 48.55)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.829E+009  hours   (7.619E+007 days)
    Half-Life from Model Lake : 1.995E+010  hours   (8.312E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       4.36e-006       1.28         1000       
   Water     6.26            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.77e+003 hr




                    

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