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ChemSpider 2D Image | MFCD05863892 | C7H9NO4

MFCD05863892

  • Molecular FormulaC7H9NO4
  • Average mass171.151 Da
  • Monoisotopic mass171.053162 Da
  • ChemSpider ID204372

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

(2,6-Dioxo-4-piperidinyl)acetic acid [ACD/IUPAC Name]
(2,6-Dioxo-4-piperidinyl)essigsäure [German] [ACD/IUPAC Name]
(2,6-Dioxopiperidin-4-yl)acetic acid
2-(2,6-Dioxopiperidin-4-yl)acetic acid
4-piperidineacetic acid, 2,6-dioxo- [ACD/Index Name]
6258-28-2 [RN]
Acide (2,6-dioxo-4-pipéridinyl)acétique [French] [ACD/IUPAC Name]
MFCD05863892
(2,6-Dioxo-piperidin-4-yl)acetic acid
(2,6-Dioxo-piperidin-4-yl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC34039 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 464.7±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±6.0 kJ/mol
    Flash Point: 234.8±21.2 °C
    Index of Refraction: 1.500
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -1.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 127.7±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) =  -1.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  469.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
        Subcooled liquid VP: 1.65E-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):  6.052e+005
           log Kow used: -1.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.32E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.228E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.17  (KowWin est)
      Log Kaw used:  -10.867  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.697
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7388
       Biowin2 (Non-Linear Model)     :   0.7723
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1855  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9864  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4854
       Biowin6 (MITI Non-Linear Model):   0.3757
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8483
     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):  2.2E-005 Pa (1.65E-007 mm Hg)
      Log Koa (Koawin est  ): 9.697
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.136 
           Octanol/air (Koa) model:  0.00122 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.831 
           Mackay model           :  0.916 
           Octanol/air (Koa) model:  0.089 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.9110 E-12 cm3/molecule-sec
          Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.166 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.874 (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: -1.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.307E+009  hours   (9.613E+007 days)
        Half-Life from Model Lake : 2.517E+010  hours   (1.049E+009 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       6.29e-005       14.3         1000       
       Water     39              360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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