ChemSpider 2D Image | (5E)-5-(2-Methoxybenzylidene)-2,4-imidazolidinedione | C11H10N2O3

(5E)-5-(2-Methoxybenzylidene)-2,4-imidazolidinedione

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID4764755

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(2-Methoxybenzyliden)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5E)-5-(2-Methoxybenzylidene)-2,4-imidazolidinedione [ACD/IUPAC Name]
(5E)-5-(2-Méthoxybenzylidène)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 5-[(2-methoxyphenyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-5-[(2-METHOXYPHENYL)METHYLIDENE]IMIDAZOLIDINE-2,4-DIONE
1-25-00-00502 [Beilstein]
2,4-Imidazolidinedione, 5-((2-methoxyphenyl)methylene)-
21730-69-8 [RN]
5-(2-Methoxybenzylidene)hydantoin
5-(2-Methoxy-benzylidene)-hydantoin
More...

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

BRN 0015294 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.28
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 87.59
Polar Surface Area: 67 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 165.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  1177
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4793
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.0705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2958 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.108 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): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.4
      Log Koc:  2.218 

 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 = 0.630 (BCF = 4.27)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+008  hours   (7.868E+006 days)
    Half-Life from Model Lake :  2.06E+009  hours   (8.583E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000507        4.22         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement