Found 498 results

Search term: MF = 'C_{28}H_{27}N_{5}O'
ChemSpider 2D Image | (E)-1-(1-{2-[4-(2-Phenyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine | C28H27N5O

(E)-1-(1-{2-[4-(2-Phenyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine

  • Molecular FormulaC28H27N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5281187

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1-{2-[4-(2-Phenyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(1-{2-[4-(2-Phenyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-(1-{2-[4-(2-Phényl-2-propanyl)phénoxy]éthyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-[1-[2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl]-1H-indol-3-yl]methylene]- [ACD/Index Name]
(1-{2-[4-(1-Methyl-1-phenyl-ethyl)-phenoxy]-ethyl}-1H-indol-3-ylmethylene)-[1,2,4]triazol-4-yl-amine
N-[(1-{2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl}-1H-indol-3-yl)methylene]-4H-1,2,4-triazol-4-amine

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.03676
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.306E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -10.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.2591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9575  (months      )
   Biowin4 (Primary Survey Model) :   3.1277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7029
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 16.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  4.45E+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 = 242.7448 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   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    :  6.482E+008
      Log Koc:  8.812 

 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 = 3.457 (BCF = 2865)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.662E+009  hours   (1.526E+008 days)
    Half-Life from Model Lake : 3.995E+010  hours   (1.665E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0071          1.06         1000       
   Water     5.11            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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