ChemSpider 2D Image | (3E)-3-(1,3-Benzoxazol-2-yl)-4-(4-butoxy-3-ethoxyphenyl)-3-butenoate | C23H24NO5

(3E)-3-(1,3-Benzoxazol-2-yl)-4-(4-butoxy-3-ethoxyphenyl)-3-butenoate

  • Molecular FormulaC23H24NO5
  • Average mass394.441 Da
  • Monoisotopic mass394.165985 Da
  • ChemSpider ID5914721

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(1,3-Benzoxazol-2-yl)-4-(4-butoxy-3-ethoxyphenyl)-3-butenoat [German] [ACD/IUPAC Name]
(3E)-3-(1,3-Benzoxazol-2-yl)-4-(4-butoxy-3-ethoxyphenyl)-3-butenoate [ACD/IUPAC Name]
(3E)-3-(1,3-Benzoxazol-2-yl)-4-(4-butoxy-3-éthoxyphényl)-3-buténoate [French] [ACD/IUPAC Name]
2-Benzoxazolepropanoic acid, β-[(4-butoxy-3-ethoxyphenyl)methylene]-, ion(1-), (βE)- [ACD/Index Name]

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

ZINC05269606 [DBID]

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

Density:
Boiling Point: 578.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 24.95
ACD/KOC (pH 5.5): 98.95
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.71
Polar Surface Area: 85 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 2.92E-009 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):  0.1188
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.928E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4189
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2904
 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):  3.89E-007 Pa (2.92E-009 mm Hg)
  Log Koa (Koawin est  ): 18.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71 
       Octanol/air (Koa) model:  1.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5881 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+005
      Log Koc:  5.084 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.822E+011  hours   (2.426E+010 days)
    Half-Life from Model Lake : 6.351E+012  hours   (2.646E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       1.1e-005        0.155        1000       
   Water     8.15            360          1000       
   Soil      57.2            720          1000       
   Sediment  34.6            3.24e+003    0          
     Persistence Time: 1.15e+003 hr

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