ChemSpider 2D Image | 5,6-Dimethyl-1,10-phenanthroline | C14H12N2


  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID68834

More details:

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

1,10-Phenanthroline, 5,6-dimethyl- [ACD/Index Name]
5,6-Dimethyl-1,10-phenanthrolin [German] [ACD/IUPAC Name]
5,6-Dimethyl-1,10-phenanthroline [ACD/IUPAC Name]
5,6-Diméthyl-1,10-phénanthroline [French] [ACD/IUPAC Name]
221-100-2 [EINECS]
3002-81-1 [RN]
71958-76-4 [RN]

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

ZINC00120464 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 176.6±17.8 °C
Index of Refraction: 1.693
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 80.61
ACD/KOC (pH 5.5): 698.98
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.83
ACD/KOC (pH 7.4): 1143.14
Polar Surface Area: 26 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 176.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-006  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  3.946
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   5.11E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.7695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2248
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  0.00893 Pa (6.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6724 E-12 cm3/molecule-sec
      Half-Life =     1.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 1.908 (BCF = 80.88)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.653E+006  hours   (6.889E+004 days)
    Half-Life from Model Lake : 1.804E+007  hours   (7.516E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00385         38.5         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr


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