ChemSpider 2D Image | 3-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)propanoic acid | C10H14N2O4

3-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)propanoic acid

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID2270169

More details:






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

1,3-Diazaspiro[4.4]nonane-3-propanoic acid, 2,4-dioxo- [ACD/Index Name]
3-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)propanoic acid [ACD/IUPAC Name]
3-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)propanoïque [French] [ACD/IUPAC Name]
[852400-00-1]
3-(1,3-dioxo-2,4-diazaspiro[4.4]non-2-yl)propanoic acid
3-(2,4-Dioxo-1,3-diaza-spiro[4.4]non-3-yl)-propionic acid
3-(2,4-dioxo-1,3-diaza-spiro[4.4]non-3-yl)-propionicacid
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoic acid
3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanoic acid
More...

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

MFCD06655401 [DBID]
MLS000060484 [DBID]
SMR000068517 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 53.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 160.0±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  1.072e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2173.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -11.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.2169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4656
   Biowin6 (MITI Non-Linear Model):   0.3392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2606
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  0.457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6354 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+010  hours   (7.874E+008 days)
    Half-Life from Model Lake : 2.062E+011  hours   (8.59E+009 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       8.81e-006       16.4         1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 591 hr




                    

Click to predict properties on the Chemicalize site






Advertisement