ChemSpider 2D Image | 3-(Cyclohexylimino)-3,5-dihydro-N,5-diphenyl-2-phenazinamine | C30H28N4

3-(Cyclohexylimino)-3,5-dihydro-N,5-diphenyl-2-phenazinamine

  • Molecular FormulaC30H28N4
  • Average mass444.570 Da
  • Monoisotopic mass444.231384 Da
  • ChemSpider ID137240
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-(Cyclohexylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamin [German] [ACD/IUPAC Name]
(3E)-3-(Cyclohexylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamine [ACD/IUPAC Name]
(3E)-3-(Cyclohexylimino)-N,5-diphényl-3,5-dihydro-2-phénazinamine [French] [ACD/IUPAC Name]
(3E)-3-(cyclohexylimino)-N,5-diphenyl-3,5-dihydrophenazin-2-amine
2-Phenazinamine, 3-(cyclohexylimino)-3,5-dihydro-N,5-diphenyl-
2-Phenazinamine, 3-(cyclohexylimino)-3,5-dihydro-N,5-diphenyl-, (3E)- [ACD/Index Name]
3-(Cyclohexylimino)-3,5-dihydro-N,5-diphenyl-2-phenazinamine
(3-Cyclohexylimino-5-phenyl-3,5-dihydro-phenazin-2-yl)-phenyl-amine
3-cyclohexylimino-N,5-di(phenyl)phenazin-2-amine
78182-92-0 [RN]

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

AIDS007723 [DBID]
AIDS-007723 [DBID]
B 669 [DBID]
B-669 [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: 565.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 138.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 898.87
ACD/KOC (pH 5.5): 1224.81
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 1256.82
ACD/KOC (pH 7.4): 1712.55
Polar Surface Area: 40 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 368.9±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.0004971
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5412e-005 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 :   6.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -8.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3531
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8710  (months      )
   Biowin4 (Primary Survey Model) :   2.8197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6145
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1239
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 16.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  3.71E+003 
   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 = 182.9755 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.602E+008
      Log Koc:  8.557 

 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 = 3.955 (BCF = 9015)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.826E+007  hours   (7.609E+005 days)
    Half-Life from Model Lake : 1.992E+008  hours   (8.301E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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          1.38         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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