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Search term: MF = 'C_{23}H_{22}N_{2}'

ChemSpider 2D Image | (11E)-N-Cyclohexyl-3-methyl-11H-indeno[1,2-b]quinolin-11-imine | C23H22N2

(11E)-N-Cyclohexyl-3-methyl-11H-indeno[1,2-b]quinolin-11-imine

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID1046956
  • Double-bond stereo - Double-bond stereo


More details:






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

(11E)-N-Cyclohexyl-3-methyl-11H-indeno[1,2-b]chinolin-11-imin [German] [ACD/IUPAC Name]
(11E)-N-Cyclohexyl-3-méthyl-11H-indéno[1,2-b]quinoléin-11-imine [French] [ACD/IUPAC Name]
(11E)-N-Cyclohexyl-3-methyl-11H-indeno[1,2-b]quinolin-11-imine [ACD/IUPAC Name]
Cyclohexanamine, N-[(11E)-3-methyl-11H-indeno[1,2-b]quinolin-11-ylidene]- [ACD/Index Name]
N-[(11E)-3-Methyl-11H-indeno[1,2-b]quinolin-11-ylidene]cyclohexanamine
(E)-N-(3-methyl-11H-indeno[1,2-b]quinolin-11-ylidene)cyclohexanamine
85636-13-1 [RN]
c23h22n2
cyclohexyl-(3-methylindeno[1,2-b]quinolin-11-ylidene)amine
Cyclohexyl-[3-methyl-indeno[1,2-b]quinolin-(11E)-ylidene]-amine

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

A0952/0044508 [DBID]
MLS000589381 [DBID]
SMR000212751 [DBID]
ZINC01055341 [DBID]
ZINC04534837 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 263.5±27.9 °C
Index of Refraction: 1.681
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19063.32
ACD/KOC (pH 5.5): 39658.19
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20164.03
ACD/KOC (pH 7.4): 41948.04
Polar Surface Area: 25 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 268.7±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  0.001163
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.725E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -6.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6468
   Biowin2 (Non-Linear Model)     :   0.2593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8597
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7540 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.444E+007
      Log Koc:  7.160 

 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 = 4.491 (BCF = 3.1e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.738E+005  hours   (1.557E+004 days)
    Half-Life from Model Lake : 4.078E+006  hours   (1.699E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.0446          6.15         1000       
   Water     2.14            900          1000       
   Soil      35.9            1.8e+003     1000       
   Sediment  61.9            8.1e+003     0          
     Persistence Time: 3.38e+003 hr




                    

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