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Search term: NLXAJRCSGBEVJZ-IZHYLOQSSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-(4-methylphenyl)-2H-chromen-2-imine | C24H19N3O2

(2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-(4-methylphenyl)-2H-chromen-2-imine

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID880770
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-(4-methylphenyl)-2H-chromen-2-imin [German] [ACD/IUPAC Name]
(2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-(4-methylphenyl)-2H-chromen-2-imine [ACD/IUPAC Name]
(2Z)-3-(1H-Benzimidazol-2-yl)-8-méthoxy-N-(4-méthylphényl)-2H-chromén-2-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(2Z)-3-(1H-benzimidazol-2-yl)-8-methoxy-2H-1-benzopyran-2-ylidene]-4-methyl- [ACD/Index Name]
(Z)-N-(3-(1H-benzo[d]imidazol-2-yl)-8-methoxy-2H-chromen-2-ylidene)-4-methylaniline
3-(1H-BENZIMIDAZOL-2-YL)-8-METHOXY-N-(4-METHYLPHENYL)CHROMEN-2-IMINE
324526-00-3 [RN]
N-[3-(1H-benzimidazol-2-yl)-8-methoxy-2H-chromen-2-ylidene]-N-(4-methylphenyl)amine

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

AK-968/15361360 [DBID]
ZINC00685801 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.4±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7476.78
ACD/KOC (pH 5.5): 19532.98
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9026.62
ACD/KOC (pH 7.4): 23581.92
Polar Surface Area: 60 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 301.5±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.44E-011 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):  0.04928
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -10.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7525
   Biowin2 (Non-Linear Model)     :   0.6029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2233  (months      )
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5605
 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):  5.92E-009 Pa (4.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  507 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 144.7832 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  8.447E+005
      Log Koc:  5.927 

 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 = 3.725 (BCF = 5310)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+009  hours   (1.702E+008 days)
    Half-Life from Model Lake : 4.455E+010  hours   (1.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00702         0.676        1000       
   Water     3.8             1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 3.63e+003 hr




                    

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