ChemSpider 2D Image | (1-Methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid | C11H16N2O4

(1-Methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid

  • Molecular FormulaC11H16N2O4
  • Average mass240.256 Da
  • Monoisotopic mass240.111008 Da
  • ChemSpider ID4143330

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

(1-Methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid [ACD/IUPAC Name]
(1-Methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)essigsäure [German] [ACD/IUPAC Name]
{1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
1,3-Diazaspiro[4.5]decane-3-acetic acid, 1-methyl-2,4-dioxo- [ACD/Index Name]
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetic acid
2-{1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
852400-33-0 [RN]
Acide (1-méthyl-2,4-dioxo-1,3-diazaspiro[4.5]déc-3-yl)acétique [French] [ACD/IUPAC Name]
(1-Methyl-2,4-dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-acetic acid
(1-methyl-2,4-dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-aceticacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06655361 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 404.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±6.0 kJ/mol
    Flash Point: 198.6±29.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 58.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 62.8±5.0 dyne/cm
    Molar Volume: 175.2±5.0 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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-009  (Modified Grain method)
    Subcooled liquid VP: 5.1E-007 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):  2605
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1193.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.1850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3946
   Biowin6 (MITI Non-Linear Model):   0.2235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0350
 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):  6.8E-005 Pa (5.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.0446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1496 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.449E+008  hours   (1.854E+007 days)
    Half-Life from Model Lake : 4.853E+009  hours   (2.022E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000143        13.4         1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 622 hr

    Click to predict properties on the Chemicalize site


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