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ChemSpider 2D Image | 3,3'-[(Phenylimino)bis(methylene)]bis(5,5-dimethyl-2,4-imidazolidinedione) | C18H23N5O4

3,3'-[(Phenylimino)bis(methylene)]bis(5,5-dimethyl-2,4-imidazolidinedione)

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID957976

More details:






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

2,4-Imidazolidinedione, 3,3'-[(phenylimino)bis(methylene)]bis[5,5-dimethyl- [ACD/Index Name]
3,3'-[(Phenylimino)bis(methylene)]bis(2-hydroxy-5,5-dimethyl-3,5-dihydro-4H-imidazol-4-one)
3,3'-[(Phenylimino)bis(methylene)]bis(5,5-dimethyl-2,4-imidazolidinedione) [ACD/IUPAC Name]
3,3'-[(Phenylimino)bis(methylene)]bis(5,5-dimethylimidazolidine-2,4-dione)
3,3'-[(Phenylimino)dimethylen]bis(5,5-dimethyl-2,4-imidazolidindion) [German] [ACD/IUPAC Name]
3,3'-[(Phénylimino)diméthylène]bis(5,5-diméthyl-2,4-imidazolidinedione) [French] [ACD/IUPAC Name]
4H-imidazol-4-one, 3,3'-[(phenylimino)bis(methylene)]bis[3,5-dihydro-2-hydroxy-5,5-dimethyl-
294654-76-5 [RN]
3-({[(4,4-dimethyl-2,5-dioxo(1,3-diazolidinyl))methyl]phenylamino}methyl)-5,5-dimethyl-1,3-diazolidine-2,4-dione
3,3'-[(phenylimino)di(methylene)]bis(2-hydroxy-5,5-dimethyl-3,5-dihydro-4H-imidazol-4-one)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2626/0111726 [DBID]
BAS 01814859 [DBID]
ZINC00864337 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.576
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 63.93
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.60
    ACD/KOC (pH 7.4): 43.65
    Polar Surface Area: 102 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 293.9±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) =  0.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  684.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  298.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.85E-016  (Modified Grain method)
        Subcooled liquid VP: 4.35E-013 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):  2099
           log Kow used: 0.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6169 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.67E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.012E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.38  (KowWin est)
      Log Kaw used:  -14.824  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.204
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1247
       Biowin2 (Non-Linear Model)     :   0.0021
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7190  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2068
       Biowin6 (MITI Non-Linear Model):   0.0012
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4325
     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):  5.8E-011 Pa (4.35E-013 mm Hg)
      Log Koa (Koawin est  ): 15.204
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.17E+004 
           Octanol/air (Koa) model:  393 
       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 = 223.9032 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.573 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  197.2
          Log Koc:  2.295 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.083E+013  hours   (1.284E+012 days)
        Half-Life from Model Lake : 3.363E+014  hours   (1.401E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00144         1.15         1000       
       Water     52.3            4.32e+003    1000       
       Soil      47.6            8.64e+003    1000       
       Sediment  0.106           3.89e+004    0          
         Persistence Time: 1.53e+003 hr
    
    
    
    
                        

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