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ChemSpider 2D Image | 5-Chloro-2-[(1E,3Z)-3-(5-chloro-3-ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-3-ethyl-1,3-benzoxazol-3-ium | C21H19Cl2N2O2

5-Chloro-2-[(1E,3Z)-3-(5-chloro-3-ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-3-ethyl-1,3-benzoxazol-3-ium

  • Molecular FormulaC21H19Cl2N2O2
  • Average mass402.293 Da
  • Monoisotopic mass401.081818 Da
  • ChemSpider ID9061196
  • Charge - Charge


More details:






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

5-Chlor-2-[(1E,3Z)-3-(5-chlor-3-ethyl-1,3-benzoxazol-2(3H)-yliden)-1-propen-1-yl]-3-ethyl-1,3-benzoxazol-3-ium [German] [ACD/IUPAC Name]
5-Chloro-2-[(1E,3Z)-3-(5-chloro-3-ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-3-ethyl-1,3-benzoxazol-3-ium [ACD/IUPAC Name]
5-Chloro-2-[(1E,3Z)-3-(5-chloro-3-éthyl-1,3-benzoxazol-2(3H)-ylidène)-1-propén-1-yl]-3-éthyl-1,3-benzoxazol-3-ium [French] [ACD/IUPAC Name]
Benzoxazolium, 5-chloro-2-[(1E,3Z)-3-(5-chloro-3-ethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-3-ethyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#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: 29 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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.73E-008 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):  0.003122
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -5.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1178
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7258  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1944
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7656
 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):  4.97E-006 Pa (3.73E-008 mm Hg)
  Log Koa (Koawin est  ): 12.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  0.865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3449 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 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): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.334E+005
      Log Koc:  5.921 

 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 = 4.689 (BCF = 4.892e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+004  hours   (705.1 days)
    Half-Life from Model Lake : 1.848E+005  hours   (7699 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00196         0.436        1000       
   Water     0.845           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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