Found 391 results

Search term: MF = 'C_{13}H_{20}N_{4}O_{5}'
ChemSpider 2D Image | 3,3'-(2-Hydroxy-1,3-propanediyl)bis(5,5-dimethyl-2,4-imidazolidinedione) | C13H20N4O5

3,3'-(2-Hydroxy-1,3-propanediyl)bis(5,5-dimethyl-2,4-imidazolidinedione)

  • Molecular FormulaC13H20N4O5
  • Average mass312.322 Da
  • Monoisotopic mass312.143372 Da
  • ChemSpider ID563727

More details:

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

2,4-Imidazolidinedione, 3,3'-(2-hydroxy-1,3-propanediyl)bis[5,5-dimethyl- [ACD/Index Name]
3,3'-(2-Hydroxy-1,3-propandiyl)bis(5,5-dimethyl-2,4-imidazolidindion) [German] [ACD/IUPAC Name]
3,3'-(2-Hydroxy-1,3-propanediyl)bis(5,5-dimethyl-2,4-imidazolidinedione) [ACD/IUPAC Name]
3,3'-(2-Hydroxy-1,3-propanediyl)bis(5,5-diméthyl-2,4-imidazolidinedione) [French] [ACD/IUPAC Name]
3,3'-(2-Hydroxypropane-1,3-diyl)bis(5,5-dimethylimidazolidine-2,4-dione)
4H-imidazol-4-one, 3,3'-(2-hydroxy-1,3-propanediyl)bis[3,5-dihydro-2-hydroxy-5,5-dimethyl-
3,3'-(2-hydroxypropane-1,3-diyl)bis(2-hydroxy-5,5-dimethyl-3,5-dihydro-4H-imidazol-4-one)
3-[3-(4,4-dimethyl-2,5-dioxo(1,3-diazolidinyl))-2-hydroxypropyl]-5,5-dimethyl-1,3-diazolidine-2,4-dione
3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
38304-51-7 [RN]

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

BAS 01814925 [DBID]
EU-0071401 [DBID]
MLS000035902 [DBID]
SMR000010727 [DBID]
ZINC00334670 [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: 1.524
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.03
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.26
    ACD/LogD (pH 7.4): -0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.98
    Polar Surface Area: 119 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 242.4±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-017  (Modified Grain method)
    Subcooled liquid VP: 1.29E-014 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):  9925
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.441E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -21.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3897
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2447  (months      )
   Biowin4 (Primary Survey Model) :   3.2197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1318
 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):  1.72E-012 Pa (1.29E-014 mm Hg)
  Log Koa (Koawin est  ): 19.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+006 
       Octanol/air (Koa) model:  9.1E+006 
   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 =  25.9545 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.945 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    :  10
      Log Koc:  1.000 

 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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.072E+019  hours   (2.113E+018 days)
    Half-Life from Model Lake : 5.533E+020  hours   (2.306E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.17e-008       9.89         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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