Found 433 results

Search term: MF = 'C_{17}H_{12}Cl_{2}N_{2}O_{4}'
ChemSpider 2D Image | (5E)-5-(5-Chloro-2-hydroxy-3-methoxybenzylidene)-3-(3-chlorophenyl)-2,4-imidazolidinedione | C17H12Cl2N2O4

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

  • Molecular FormulaC17H12Cl2N2O4
  • Average mass379.194 Da
  • Monoisotopic mass378.017426 Da
  • ChemSpider ID4559526

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(5-Chlor-2-hydroxy-3-methoxybenzyliden)-3-(3-chlorphenyl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5E)-5-(5-Chloro-2-hydroxy-3-methoxybenzylidene)-3-(3-chlorophenyl)-2,4-imidazolidinedione [ACD/IUPAC Name]
(5E)-5-(5-Chloro-2-hydroxy-3-méthoxybenzylidène)-3-(3-chlorophényl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]-3-(3-chlorophenyl)-, (5E)- [ACD/Index Name]
(5E)-5-(5-chloro-2-hydroxy-3-methoxybenzylidene)-3-(3-chlorophenyl)imidazolidine-2,4-dione
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
5-(5-Chloro-2-hydroxy-3-methoxy-benzylidene)-3-(3-chloro-phenyl)-imidazolidine-2,4-dione
664359-25-5 [RN]
ASVCLLSSHIFUCS-AWNIVKPZSA-N

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

AH-487/41661509 [DBID]
ZINC03864189 [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: 1.690
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 573.72
    ACD/KOC (pH 5.5): 3259.82
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 191.49
    ACD/KOC (pH 7.4): 1088.04
    Polar Surface Area: 79 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 247.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-014  (Modified Grain method)
    Subcooled liquid VP: 6.74E-012 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):  21.05
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.527E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4499
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9462  (months      )
   Biowin4 (Primary Survey Model) :   3.0868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0883
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4354
 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):  8.99E-010 Pa (6.74E-012 mm Hg)
  Log Koa (Koawin est  ): 15.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+003 
       Octanol/air (Koa) model:  2.13E+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 =  38.7440 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.313 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4717
      Log Koc:  3.674 

 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 = 0.966 (BCF = 9.239)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.445E+011  hours   (3.519E+010 days)
    Half-Life from Model Lake : 9.213E+012  hours   (3.839E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00168         4.4          1000       
   Water     12.9            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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