ChemSpider 2D Image | 4-Phenanthrenamine | C14H11N

4-Phenanthrenamine

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID140519

More details:

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

4-Aminophenanthrene
4-Phenanthrenamin [German] [ACD/IUPAC Name]
4-Phenanthrenamine [ACD/Index Name] [ACD/IUPAC Name]
4-Phénanthrénamine [French] [ACD/IUPAC Name]
Phenanthrene, 4-amino
17423-48-2 [RN]
2-(5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl]acetamide
208848-19-5 [RN]
4-Aminophenanthrenes
613-15-0 [RN]
More...

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

CCRIS 7005 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 408.2±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 224.4±15.4 °C
    Index of Refraction: 1.766
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 270.76
    ACD/KOC (pH 5.5): 1891.00
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 284.41
    ACD/KOC (pH 7.4): 1986.38
    Polar Surface Area: 26 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 159.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-006  (Modified Grain method)
    Subcooled liquid VP: 4.2E-005 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):  4.343
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4218
   Biowin2 (Non-Linear Model)     :   0.1621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0535
   Biowin6 (MITI Non-Linear Model):   0.0392
 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):  0.0056 Pa (4.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000536 
       Octanol/air (Koa) model:  0.000893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  0.0667 

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

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 1.940 (BCF = 87.01)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.826E+004  hours   (3261 days)
    Half-Life from Model Lake : 8.539E+005  hours   (3.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0331          1.28         1000       
   Water     15.5            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.952           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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