ChemSpider 2D Image | (R)-tert-Butyl 2-(tert-butyl)-3-methyl-4-oxoimidazolidine-1-carboxylate | C13H24N2O3

(R)-tert-Butyl 2-(tert-butyl)-3-methyl-4-oxoimidazolidine-1-carboxylate

  • Molecular FormulaC13H24N2O3
  • Average mass256.341 Da
  • Monoisotopic mass256.178680 Da
  • ChemSpider ID599618

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-Méthyl-2-(2-méthyl-2-propanyl)-4-oxo-1-imidazolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(R)-tert-Butyl 2-(tert-butyl)-3-methyl-4-oxoimidazolidine-1-carboxylate
1,1-Dimethylethyl (2R)-2-(1,1-dimethylethyl)-3-methyl-4-oxo-1-imidazolidinecarboxylate
119838-44-7 [RN]
1-Imidazolidinecarboxylic acid, 2-(1,1-dimethylethyl)-3-methyl-4-oxo-, 1,1-dimethylethyl ester, (2R)- [ACD/Index Name]
2-Methyl-2-propanyl (2R)-3-methyl-2-(2-methyl-2-propanyl)-4-oxo-1-imidazolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2R)-3-methyl-2-(2-methyl-2-propanyl)-4-oxo-1-imidazolidincarboxylat [German] [ACD/IUPAC Name]
5746554 [Beilstein]
T5NV DNTJ A1 DVOX1&1&1 EX1&1&1 &&R Form [WLN]
(2R)-2-tert-Butyl-3-methyl-4-oxo-1-imidazolidinecarboxylic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15372_FLUKA [DBID]
ZINC00056731 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 355.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.7±25.9 °C
    Index of Refraction: 1.483
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.34
    ACD/KOC (pH 5.5): 210.22
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.34
    ACD/KOC (pH 7.4): 210.22
    Polar Surface Area: 50 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 240.8±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  963.6
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -3.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.4068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1075  (months      )
   Biowin4 (Primary Survey Model) :   3.5701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2029
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0378
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  5.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5841 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.4
      Log Koc:  2.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.482E-025  L/mol-sec
  Kb Half-Life at pH 8: 2.589E+022  years  
  Kb Half-Life at pH 7: 2.589E+023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.521 (BCF = 3.322)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      279.8  hours   (11.66 days)
    Half-Life from Model Lake :       3187  hours   (132.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           3.69         1000       
   Water     41.1            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 819 hr

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