ChemSpider 2D Image | 2,9-Dibutyl-1,10-phenanthroline | C20H24N2

2,9-Dibutyl-1,10-phenanthroline

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID14204575

More details:

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

1,10-Phenanthroline, 2,9-dibutyl- [ACD/Index Name]
2,9-Dibutyl-1,10-phenanthrolin [German] [ACD/IUPAC Name]
2,9-Dibutyl-1,10-phenanthroline [ACD/IUPAC Name]
2,9-Dibutyl-1,10-phénanthroline [French] [ACD/IUPAC Name]
2,9-di-n-butyl-1,10-phenanthroline
85575-93-5 [RN]
[85575-93-5] [RN]
2,9-di n-butyl 1,10-phenanthroline
MFCD02093459

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 178.3±18.6 °C
Index of Refraction: 1.611
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 2839.45
ACD/KOC (pH 5.5): 6772.09
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11959.08
ACD/KOC (pH 7.4): 28522.45
Polar Surface Area: 26 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 275.8±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-006 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):  0.004116
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-010  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9345
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0214
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6707
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8106 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.36E+006
      Log Koc:  6.373 

 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 = 4.177 (BCF = 1.502e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.236E+005  hours   (5150 days)
    Half-Life from Model Lake : 1.349E+006  hours   (5.619E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.104           18.6         1000       
   Water     4.84            360          1000       
   Soil      43.3            720          1000       
   Sediment  51.7            3.24e+003    0          
     Persistence Time: 1.37e+003 hr

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