ChemSpider 2D Image | phenanthroline | C12H8N2


  • Molecular FormulaC12H8N2
  • Average mass180.205 Da
  • Monoisotopic mass180.068741 Da
  • ChemSpider ID1278

More details:

Featured data source

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

1,10-Fenanthrolin [Czech]
1,10-Phenanthrolin [German] [ACD/IUPAC Name]
1,10-Phenanthroline [ACD/Index Name] [ACD/IUPAC Name]
1,10-Phénanthroline [French] [ACD/IUPAC Name]
phenanthroline [Wiki]

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

CHEBI:44975 [DBID]
320056_SIAL [DBID]
77500_FLUKA [DBID]
AA-860/25004133 [DBID]
AIDS016060 [DBID]
AIDS-016060 [DBID]
C00604 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 365.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 164.8±11.7 °C
Index of Refraction: 1.740
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 30.18
ACD/KOC (pH 5.5): 358.66
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.60
ACD/KOC (pH 7.4): 518.15
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 144.1±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) =  2.29
    Log Kow (Exper. database match) =  1.78
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.05
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-005  (Modified Grain method)
    MP  (exp database):  78 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 7.63E-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):  30.64
       log Kow used: 2.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2690 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  376 mg/L (22 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.54 mg/L
    Wat Sol (Exper. database match) =  2690.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  376.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-011  atm-m3/mole
   Group Method:   4.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (exp database)
  Log Kaw used:  -8.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2418
   Biowin6 (MITI Non-Linear Model):   0.1524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.0102 Pa (7.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  0.0221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.766E+006  hours   (7.359E+004 days)
    Half-Life from Model Lake : 1.927E+007  hours   (8.028E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00808         128          1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 753 hr


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