ChemSpider 2D Image | (5E)-5-(3-Chloro-4-methoxybenzylidene)-3-(2-fluorobenzyl)-2,4-imidazolidinedione | C18H14ClFN2O3

(5E)-5-(3-Chloro-4-methoxybenzylidene)-3-(2-fluorobenzyl)-2,4-imidazolidinedione

  • Molecular FormulaC18H14ClFN2O3
  • Average mass360.767 Da
  • Monoisotopic mass360.067688 Da
  • ChemSpider ID4767966

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(3-Chlor-4-methoxybenzyliden)-3-(2-fluorbenzyl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5E)-5-(3-Chloro-4-methoxybenzylidene)-3-(2-fluorobenzyl)-2,4-imidazolidinedione [ACD/IUPAC Name]
(5E)-5-(3-Chloro-4-méthoxybenzylidène)-3-(2-fluorobenzyl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 5-[(3-chloro-4-methoxyphenyl)methylene]-3-[(2-fluorophenyl)methyl]-, (5E)- [ACD/Index Name]
(5E)-5-(3-chloro-4-methoxybenzylidene)-3-(2-fluorobenzyl)imidazolidine-2,4-dione
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
5-(3-Chloro-4-methoxy-benzylidene)-3-(2-fluoro-benzyl)-imidazolidine-2,4-dione
757949-78-3 [RN]

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

ZINC03659311 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.43
    ACD/KOC (pH 5.5): 1915.47
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 241.22
    ACD/KOC (pH 7.4): 1708.58
    Polar Surface Area: 59 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 255.1±3.0 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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.7778
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.772E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2847
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2166
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7865 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.799 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.366E+004
      Log Koc:  4.374 

 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 = 2.759 (BCF = 573.6)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.584E+009  hours   (6.601E+007 days)
    Half-Life from Model Lake : 1.728E+010  hours   (7.201E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00124         4.81         1000       
   Water     3.65            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.42            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

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