Found 24 results

Search term: MF = 'C_{33}H_{25}N_{5}'
ChemSpider 2D Image | N-Ethyl-N-phenyl-7-(1-phenyl-1H-imidazo[4,5-d]pyridazin-2-yl)-2-phenanthrenamine | C33H25N5

N-Ethyl-N-phenyl-7-(1-phenyl-1H-imidazo[4,5-d]pyridazin-2-yl)-2-phenanthrenamine

  • Molecular FormulaC33H25N5
  • Average mass491.585 Da
  • Monoisotopic mass491.210999 Da
  • ChemSpider ID8475603

More details:

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

2-Phenanthrenamine, N-ethyl-N-phenyl-7-(1-phenyl-1H-imidazo[4,5-d]pyridazin-2-yl)- [ACD/Index Name]
N-Ethyl-N-phenyl-7-(1-phenyl-1H-imidazo[4,5-d]pyridazin-2-yl)-2-phenanthrenamin [German] [ACD/IUPAC Name]
N-Ethyl-N-phenyl-7-(1-phenyl-1H-imidazo[4,5-d]pyridazin-2-yl)-2-phenanthrenamine [ACD/IUPAC Name]
N-Éthyl-N-phényl-7-(1-phényl-1H-imidazo[4,5-d]pyridazin-2-yl)-2-phénanthrénamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 784.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 428.5±32.3 °C
Index of Refraction: 1.698
Molar Refractivity: 153.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 126414.98
ACD/KOC (pH 5.5): 155535.55
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 128059.38
ACD/KOC (pH 7.4): 157558.75
Polar Surface Area: 47 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 398.3±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  793.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-020  (Modified Grain method)
    Subcooled liquid VP: 4.98E-016 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):  3.023e-005
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -15.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5644
   Biowin2 (Non-Linear Model)     :   0.0694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9020  (months      )
   Biowin4 (Primary Survey Model) :   2.8603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6210
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7646
 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):  6.64E-014 Pa (4.98E-016 mm Hg)
  Log Koa (Koawin est  ): 23.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+007 
       Octanol/air (Koa) model:  5.48E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 358.7956 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.464 Min
   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    :  6.121E+007
      Log Koc:  7.787 

 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 = 4.264 (BCF = 1.837e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+014  hours   (1.967E+013 days)
    Half-Life from Model Lake :  5.15E+015  hours   (2.146E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00587         0.715        1000       
   Water     1.42            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement