ChemSpider 2D Image | 2,4-Dioxo-1,3-diazaspiro[4.4]nonane-3-acetic acid | C9H12N2O4

2,4-Dioxo-1,3-diazaspiro[4.4]nonane-3-acetic acid

  • Molecular FormulaC9H12N2O4
  • Average mass212.203 Da
  • Monoisotopic mass212.079712 Da
  • ChemSpider ID4176053

More details:

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

(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)acetic acid [ACD/IUPAC Name]
(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)essigsäure [German] [ACD/IUPAC Name]
{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}acetic acid
1,3-diazaspiro[4.4]non-1-ene-3-acetic acid, 2-hydroxy-4-oxo-
1,3-Diazaspiro[4.4]nonane-3-acetic acid, 2,4-dioxo- [ACD/Index Name]
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid
2,4-Dioxo-1,3-diazaspiro[4.4]nonane-3-acetic acid
2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}acetic acid
714-72-7 [RN]
Acide (2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)acétique [French] [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 49.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): -1.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 143.7±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  1.465e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7020.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -10.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.2526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4579
   Biowin6 (MITI Non-Linear Model):   0.3337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2346
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  0.0259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9357 E-12 cm3/molecule-sec
      Half-Life =     0.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+009  hours   (5.077E+007 days)
    Half-Life from Model Lake : 1.329E+010  hours   (5.538E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.47e-005       19.8         1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

    Click to predict properties on the Chemicalize site


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