ChemSpider 2D Image | 1,3-Bis(2-carboxyethyl)-5,5-dimethylhydantoin | C11H16N2O6

1,3-Bis(2-carboxyethyl)-5,5-dimethylhydantoin

  • Molecular FormulaC11H16N2O6
  • Average mass272.254 Da
  • Monoisotopic mass272.100830 Da
  • ChemSpider ID4954696

More details:

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

1,3-Bis(2-carboxyethyl)-5,5-dimethylhydantoin
1,3-Imidazolidinedipropanoic acid, 4,4-dimethyl-2,5-dioxo- [ACD/Index Name]
256-773-1 [EINECS]
3,3'-(4,4-Dimethyl-2,5-dioxo-1,3-imidazolidindiyl)dipropansäure [German] [ACD/IUPAC Name]
3,3'-(4,4-Dimethyl-2,5-dioxo-1,3-imidazolidinediyl)dipropanoic acid [ACD/IUPAC Name]
3,3'-(4,4-Dimethyl-2,5-dioxoimidazolidine-1,3-diyl)dipropanoic acid
3,3'-(4,4-Dimethyl-2,5-dioxoimidazolidine-1,3-diyl)dipropionic acid
4,4-Dimethyl-2,5-dioxo-1,3-Imidazolidinedipropanoic acid
50807-41-5 [RN]
Acide 3,3'-(4,4-diméthyl-2,5-dioxo-1,3-imidazolidinediyl)dipropanoïque [French] [ACD/IUPAC Name]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 241.2±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 199.7±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  5576
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1077.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.196E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -16.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5794
   Biowin2 (Non-Linear Model)     :   0.2151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1146  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5306
   Biowin6 (MITI Non-Linear Model):   0.2872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8202
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2444 E-12 cm3/molecule-sec
      Half-Life =     0.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.91
      Log Koc:  1.379 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.431E+014  hours   (3.096E+013 days)
    Half-Life from Model Lake : 8.107E+015  hours   (3.378E+014 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       3.03e-009       16.8         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement