ChemSpider 2D Image | (5Z)-5-[4-(Dimethylamino)benzylidene]-2,4-imidazolidinedione | C12H13N3O2

(5Z)-5-[4-(Dimethylamino)benzylidene]-2,4-imidazolidinedione

  • Molecular FormulaC12H13N3O2
  • Average mass231.251 Da
  • Monoisotopic mass231.100784 Da
  • ChemSpider ID4862718

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[4-(Dimethylamino)benzyliden]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5Z)-5-[4-(Dimethylamino)benzylidene]-2,4-imidazolidinedione [ACD/IUPAC Name]
(5Z)-5-[4-(Diméthylamino)benzylidène]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5Z)-5-[4-(dimethylamino)benzylidene]imidazolidine-2,4-dione
2,4-Imidazolidinedione, 5-[[4-(dimethylamino)phenyl]methylene]-, (5Z)- [ACD/Index Name]
10040-87-6 [RN]
5-(4-Dimethylamino-benzylidene)-imidazolidine-2,4-dione
5-[1-(4-Dimethylamino-phenyl)-meth-(Z)-ylidene]-
5-[1-(4-Dimethylamino-phenyl)-meth-(Z)-ylidene]-imidazolidine-2,4-dione
5-{[4-(dimethylamino)phenyl]methylene}-1,3-diazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01559928 [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: 1.653
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.55
ACD/KOC (pH 5.5): 147.67
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.58
ACD/KOC (pH 7.4): 148.23
Polar Surface Area: 61 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 179.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-010  (Modified Grain method)
    Subcooled liquid VP: 6.64E-008 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):  828.8
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.996E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4322
   Biowin2 (Non-Linear Model)     :   0.0760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0208
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8532
 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):  8.85E-006 Pa (6.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  0.323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.7786 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 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 = 0.705 (BCF = 5.068)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.239E+008  hours   (3.016E+007 days)
    Half-Life from Model Lake : 7.897E+009  hours   (3.29E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00024         1.06         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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