ChemSpider 2D Image | 6-{2-[(1E,3E)-3-(3-Ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium-3-yl}hexanoate | C25H26N2O4

6-{2-[(1E,3E)-3-(3-Ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium-3-yl}hexanoate

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID8129422

More details:

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

2-[(1E)-3-[(2Z)-3-(5-carboxylatopentyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]prop-1-en-1-yl]-3-ethyl-1,3-benzoxazol-3-ium
260430-02-2 [RN]
6-{2-[(1E,3E)-3-(3-Ethyl-1,3-benzoxazol-2(3H)-yliden)-1-propen-1-yl]-1,3-benzoxazol-3-ium-3-yl}hexanoat [German] [ACD/IUPAC Name]
6-{2-[(1E,3E)-3-(3-Ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium-3-yl}hexanoate [ACD/IUPAC Name]
6-{2-[(1E,3E)-3-(3-Éthyl-1,3-benzoxazol-2(3H)-ylidène)-1-propén-1-yl]-1,3-benzoxazol-3-ium-3-yl}hexanoate [French] [ACD/IUPAC Name]
Benzoxazolium, 3-(5-carboxypentyl)-2-[(1E,3E)-3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, inner salt [ACD/Index Name]
6-((E)-2-((E)-3-(3-ethylbenzo[d]oxazol-3-ium-2-yl)allylidene)benzo[d]oxazol-3(2H)-yl)hexanoate
6-(2-(3-(3-Ethylbenzo[d]oxazol-3-ium-2-yl)allylidene)benzo[d]oxazol-3(2H)-yl)hexanoate
6-[2-[(E,3E)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoate
CY2
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemical Reagent MedChem Express HY-D0827
      Biochemical Reagent; MedChem Express HY-D0827
      CY2 is a dye for the labeling of amino-groups in peptides, proteins, and oligonucleotides. MedChem Express HY-D0827
      CY2 is a dye for the labeling of amino-groups in peptides, proteins, and oligonucleotides. Excitation (nm):492, Emission (nm): 510. MedChem Express HY-D0827
      Dye reagent MedChem Express HY-D0827

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.01827
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10725 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.928E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7816
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  7.52E+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 = 149.3336 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   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    :  1.859E+005
      Log Koc:  5.269 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.451E+008  hours   (2.271E+007 days)
    Half-Life from Model Lake : 5.946E+009  hours   (2.478E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0059          0.426        1000       
   Water     2.69            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  64              8.1e+003     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


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