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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