ChemSpider 2D Image | (5E)-3-(4-Bromobenzyl)-5-[4-(2-propyn-1-yloxy)benzylidene]-2,4-imidazolidinedione | C20H15BrN2O3

(5E)-3-(4-Bromobenzyl)-5-[4-(2-propyn-1-yloxy)benzylidene]-2,4-imidazolidinedione

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID4666491

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-(4-Brombenzyl)-5-[4-(2-propin-1-yloxy)benzyliden]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5E)-3-(4-Bromobenzyl)-5-[4-(2-propyn-1-yloxy)benzylidene]-2,4-imidazolidinedione [ACD/IUPAC Name]
(5E)-3-(4-Bromobenzyl)-5-[4-(2-propyn-1-yloxy)benzylidène]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 3-[(4-bromophenyl)methyl]-5-[[4-(2-propyn-1-yloxy)phenyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-3-(4-bromobenzyl)-5-[4-(prop-2-yn-1-yloxy)benzylidene]imidazolidine-2,4-dione
(5E)-3-[(4-bromophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
3-(4-Bromo-benzyl)-5-(4-prop-2-ynyloxy-benzylidene)-imidazolidine-2,4-dione
3-(4-bromobenzyl)-5-[4-(2-propynyloxy)benzylidene]-2,4-imidazolidinedione
432020-23-0 [RN]

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

ZINC04702351 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 483.23
    ACD/KOC (pH 5.5): 2902.81
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 453.63
    ACD/KOC (pH 7.4): 2725.00
    Polar Surface Area: 59 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 271.9±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-013  (Modified Grain method)
    Subcooled liquid VP: 9.93E-011 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):  0.2301
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.0944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0962  (months      )
   Biowin4 (Primary Survey Model) :   3.1780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0837
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1958
 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):  1.32E-008 Pa (9.93E-011 mm Hg)
  Log Koa (Koawin est  ): 16.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  4.79E+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 =  58.4884 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.194 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 Hrs
   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    :  4.769E+004
      Log Koc:  4.678 

 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 = 2.955 (BCF = 902.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+010  hours   (7.007E+008 days)
    Half-Life from Model Lake : 1.835E+011  hours   (7.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00433         3.29         1000       
   Water     7.23            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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