ChemSpider 2D Image | 1,10-Phenanthroline-2,9-dicarboxamide | C14H10N4O2

1,10-Phenanthroline-2,9-dicarboxamide

  • Molecular FormulaC14H10N4O2
  • Average mass266.255 Da
  • Monoisotopic mass266.080383 Da
  • ChemSpider ID8236983

More details:






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

1,10-Phenanthrolin-2,9-dicarboxamid [German] [ACD/IUPAC Name]
1,10-Phenanthroline-2,9-dicarboxamide [ACD/Index Name] [ACD/IUPAC Name]
1,10-Phénanthroline-2,9-dicarboxamide [French] [ACD/IUPAC Name]
1,10-phenanthroline-2,9-dicarboxylic acid diamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 699.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.1±30.1 °C
Index of Refraction: 1.778
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.54
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.61
Polar Surface Area: 112 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 85.6±3.0 dyne/cm
Molar Volume: 181.5±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 7.12E-010 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):  182.4
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.204E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -18.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0411
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2226
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8722
 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):  9.49E-008 Pa (7.12E-010 mm Hg)
  Log Koa (Koawin est  ): 19.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.6 
       Octanol/air (Koa) model:  3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7685 E-12 cm3/molecule-sec
      Half-Life =     2.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2022
      Log Koc:  3.306 

 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 = 0.122 (BCF = 1.325)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.065E+016  hours   (1.694E+015 days)
    Half-Life from Model Lake : 4.435E+017  hours   (1.848E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.03e-010       53.8         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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