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Search term: ACVAAFHNDGTZLL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-pentanoic acid | C9H11NO4

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-pentanoic acid

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID10438158

More details:

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

1H-Pyrrole-1-pentanoic acid, 2,5-dihydro-2,5-dioxo- [ACD/Index Name]
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-pentanoic acid
5-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoic acid [ACD/IUPAC Name]
5-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentansäure [German] [ACD/IUPAC Name]
57078-99-6 [RN]
Acide 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoïque [French] [ACD/IUPAC Name]
[57078-99-6] [RN]
1,3-Di-BOC-2-methylisothiourea
103750-03-4 [RN]
107819-90-9 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 400.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±6.0 kJ/mol
    Flash Point: 196.2±24.0 °C
    Index of Refraction: 1.544
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.20
    ACD/LogD (pH 7.4): -2.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 147.8±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) =  0.81
    Log Kow (Exper. database match) =  0.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-006 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):  1.39e+004
       log Kow used: 0.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1217e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (exp database)
  Log Kaw used:  -11.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.7009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1280  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5167
   Biowin6 (MITI Non-Linear Model):   0.4360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9798
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.0989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1739 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.468 (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: 0.60 (expkow database)

 Volatilization from Water:
    Henry LC:  2.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.397E+009  hours   (1.416E+008 days)
    Half-Life from Model Lake : 3.706E+010  hours   (1.544E+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       9.94e-006       9.23         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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