ChemSpider 2D Image | 3,4,7,8-Tetramethyl-1,10-phenanthroline | C16H16N2

3,4,7,8-Tetramethyl-1,10-phenanthroline

  • Molecular FormulaC16H16N2
  • Average mass236.312 Da
  • Monoisotopic mass236.131348 Da
  • ChemSpider ID66871

More details:






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

1,10-Phenanthroline, 3,4,7,8-tetramethyl- [ACD/Index Name]
1660-93-1 [RN]
216-762-4 [EINECS]
3,4,7,8-Tetramethyl-1, 10-phenanthroline
3,4,7,8-Tetramethyl-1,10-phenanthrolin [German] [ACD/IUPAC Name]
3,4,7,8-Tetramethyl-1,10-phenanthroline [ACD/IUPAC Name]
3,4,7,8-Tétraméthyl-1,10-phénanthroline [French] [ACD/IUPAC Name]
MFCD00004974 [MDL number]
(S)-3-AMINO-1-METHYLPYRROLIDINE 2HCL
[1660-93-1]
More...

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

162884_ALDRICH [DBID]
AIDS029769 [DBID]
AIDS-029769 [DBID]
CCRIS 4693 [DBID]
ZINC00119661 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 435.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 192.6±18.6 °C
Index of Refraction: 1.662
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 94.29
ACD/KOC (pH 5.5): 494.86
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 712.07
ACD/KOC (pH 7.4): 3737.01
Polar Surface Area: 26 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 209.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    MP  (exp database):  278.5 deg C
    Subcooled liquid VP: 1.86E-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):  0.3251
       log Kow used: 4.48 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.51 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9818 mg/L
    Wat Sol (Exper. database match) =  1.51
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   5.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.822E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8537
   Biowin2 (Non-Linear Model)     :   0.8767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2078
   Biowin6 (MITI Non-Linear Model):   0.0700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0327
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0268 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+005
      Log Koc:  5.192 

 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 = 2.751 (BCF = 563.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.533E+006  hours   (6.389E+004 days)
    Half-Life from Model Lake : 1.673E+007  hours   (6.97E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.011           12.2         1000       
   Water     10.2            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.31            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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