ChemSpider 2D Image | (3E)-3-(Isobutylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamine | C28H26N4

(3E)-3-(Isobutylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamine

  • Molecular FormulaC28H26N4
  • Average mass418.533 Da
  • Monoisotopic mass418.215759 Da
  • ChemSpider ID169925

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(Isobutylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamin [German] [ACD/IUPAC Name]
(3E)-3-(Isobutylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamine [ACD/IUPAC Name]
(3E)-3-(Isobutylimino)-N,5-diphényl-3,5-dihydro-2-phénazinamine [French] [ACD/IUPAC Name]
(3E)-3-[(2-methylpropyl)imino]-N,5-diphenyl-3,5-dihydrophenazin-2-amine
2-Phenazinamine, 3,5-dihydro-3-[(2-methylpropyl)imino]-N,5-diphenyl-, (3E)- [ACD/Index Name]
(3-Isobutylimino-5-phenyl-3,5-dihydro-phenazin-2-yl)-phenyl-amine
[3-(1-Aza-3-methylbutylidene)-5-phenyl(5-hydrophenazin-2-yl)]phenylamine
2-Phenazinamine, 3,5-dihydro-3-((2-methylpropyl)imino)-N,5-diphenyl-
3-(2-methylpropylimino)-N,5-di(phenyl)phenazin-2-amine
78182-94-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS081230 [DBID]
AIDS-081230 [DBID]
B 775 [DBID]
B-775 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.0±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 551.08
ACD/KOC (pH 5.5): 864.02
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 960.13
ACD/KOC (pH 7.4): 1505.36
Polar Surface Area: 40 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 363.6±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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):  0.004005
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001556 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -8.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3655
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9285  (months      )
   Biowin4 (Primary Survey Model) :   2.8573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6486
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8623
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.8448 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.686E+007
      Log Koc:  7.939 

 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 = 4.501 (BCF = 3.168e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+007  hours   (5.743E+005 days)
    Half-Life from Model Lake : 1.504E+008  hours   (6.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.0128          1.43         1000       
   Water     1.67            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.3            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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