ChemSpider 2D Image | 1-Dodecyl-1H-phenanthro[9,10-d]imidazole | C27H34N2

1-Dodecyl-1H-phenanthro[9,10-d]imidazole

  • Molecular FormulaC27H34N2
  • Average mass386.572 Da
  • Monoisotopic mass386.272186 Da
  • ChemSpider ID3036955

More details:






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

1-Dodecyl-1H-phenanthro[9,10-d]imidazol [German] [ACD/IUPAC Name]
1-Dodecyl-1H-phenanthro[9,10-d]imidazole [ACD/IUPAC Name]
1-Dodécyl-1H-phénanthro[9,10-d]imidazole [French] [ACD/IUPAC Name]
1H-Phenanthro[9,10-d]imidazole, 1-dodecyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.0±25.4 °C
Index of Refraction: 1.587
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 197695.02
ACD/KOC (pH 5.5): 73554.39
ACD/LogD (pH 7.4): 9.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1979932.63
Polar Surface Area: 18 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 367.6±7.0 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) =  9.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  2.066e-006
       log Kow used: 9.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5031e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.028E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.54  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0146
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8439  (months      )
   Biowin4 (Primary Survey Model) :   2.8568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1800
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1342
 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):  4.32E-008 Pa (3.24E-010 mm Hg)
  Log Koa (Koawin est  ): 13.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.4 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1825 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.061E+007
      Log Koc:  7.314 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      687.2  hours   (28.63 days)
    Half-Life from Model Lake :       7662  hours   (319.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0428          5.94         1000       
   Water     1.33            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.98e+003 hr




                    

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