ChemSpider 2D Image | 1,10-Phenanthrolin-5-amine | C12H9N3

1,10-Phenanthrolin-5-amine

  • Molecular FormulaC12H9N3
  • Average mass195.220 Da
  • Monoisotopic mass195.079651 Da
  • ChemSpider ID527599

More details:

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

(1,10)-Phenanthrolin-5-ylamine
1,10-Phenanthrolin-5-amin [German] [ACD/IUPAC Name]
1,10-Phenanthrolin-5-amine [ACD/Index Name] [ACD/IUPAC Name]
1,10-Phénanthrolin-5-amine [French] [ACD/IUPAC Name]
54258-41-2 [RN]
5-Amino-1,10-phenanthroline
MFCD00455733 [MDL number]
"5-amino-1,10-phenanthroline"
(1,10)Phenanthrolin-5-ylamine
[1,10]Phenanthrolin-5-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

631507_ALDRICH [DBID]
CBDivE_011577 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 441.1±30.0 °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: 250.8±11.8 °C
    Index of Refraction: 1.796
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 5.67
    ACD/KOC (pH 5.5): 101.35
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.31
    ACD/KOC (pH 7.4): 184.32
    Polar Surface Area: 52 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 73.8±3.0 dyne/cm
    Molar Volume: 146.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  240.4
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4890.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-014  atm-m3/mole
   Group Method:   1.81E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -11.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.1584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0312
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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):  0.00307 Pa (2.3E-005 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000978 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0341 
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4155 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0534 (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 = 0.359 (BCF = 2.285)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.52E+009  hours   (1.883E+008 days)
    Half-Life from Model Lake : 4.931E+010  hours   (2.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.24e-006       2.32         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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