ChemSpider 2D Image | (4Z)-4-(4-Ethoxy-3-iodo-5-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one | C19H16INO4

(4Z)-4-(4-Ethoxy-3-iodo-5-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one

  • Molecular FormulaC19H16INO4
  • Average mass449.239 Da
  • Monoisotopic mass449.012390 Da
  • ChemSpider ID1130854

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(4-Ethoxy-3-iod-5-methoxybenzyliden)-3-phenyl-1,2-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(4-Ethoxy-3-iodo-5-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(4-Éthoxy-3-iodo-5-méthoxybenzylidène)-3-phényl-1,2-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Isoxazolone, 4-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylene]-3-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[(4-ETHOXY-3-IODO-5-METHOXYPHENYL)METHYLIDENE]-3-PHENYL-1,2-OXAZOL-5-ONE
4-(4-ethoxy-3-iodo-5-methoxybenzylidene)-3-phenyl-5(4H)-isoxazolone

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

BIM-0036612.P001 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 537.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 912.27
ACD/KOC (pH 5.5): 4575.71
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 912.27
ACD/KOC (pH 7.4): 4575.71
Polar Surface Area: 57 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 290.2±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-011  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  0.0769
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1670
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0672  (months      )
   Biowin4 (Primary Survey Model) :   3.2316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5040
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5356
 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):  9.88E-007 Pa (7.41E-009 mm Hg)
  Log Koa (Koawin est  ): 12.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2440 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.885E+004
      Log Koc:  4.589 

 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 = 3.170 (BCF = 1479)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.029E+006  hours   (1.679E+005 days)
    Half-Life from Model Lake : 4.395E+007  hours   (1.831E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0462          3.52         1000       
   Water     7.77            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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