ChemSpider 2D Image | N-[(3,4-Dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]-L-valine | C11H12Cl2N2O5

N-[(3,4-Dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]-L-valine

  • Molecular FormulaC11H12Cl2N2O5
  • Average mass323.129 Da
  • Monoisotopic mass322.012329 Da
  • ChemSpider ID1387344
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Valine, N-[2-(3,4-dichloro-2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)acetyl]- [ACD/Index Name]
N-[(3,4-Dichlor-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]-L-valin [German] [ACD/IUPAC Name]
N-[(3,4-Dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]-L-valine [ACD/IUPAC Name]
N-[2-(3,4-Dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acétyl]-L-valine [French] [ACD/IUPAC Name]
(2S)-2-[[2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid
(S)-2-(2-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido)-3-methylbutanoic acid
308284-54-0 [RN]
AC1LWPP6
MCULE-9026422213
MolPort-002-508-788
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 524.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±6.0 kJ/mol
    Flash Point: 271.1±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -1.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 208.8±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) =  1.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  570.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
        Subcooled liquid VP: 4.42E-010 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):  779.6
           log Kow used: 1.24 (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
           Vinyl/Allyl Halides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.817E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.24  (KowWin est)
      Log Kaw used:  -15.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.408
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6538
       Biowin2 (Non-Linear Model)     :   0.1244
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4491  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7713  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0097
       Biowin6 (MITI Non-Linear Model):   0.0030
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0392
     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):  5.89E-008 Pa (4.42E-010 mm Hg)
      Log Koa (Koawin est  ): 16.408
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  50.9 
           Octanol/air (Koa) model:  6.28E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.5446 E-12 cm3/molecule-sec
          Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.716 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
          Half-Life =   320.239 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  36.84
          Log Koc:  1.566 
    
     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: 1.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.34E+013  hours   (2.642E+012 days)
        Half-Life from Model Lake : 6.916E+014  hours   (2.882E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       6.78e-007       7.42         1000       
       Water     37.4            900          1000       
       Soil      62.5            1.8e+003     1000       
       Sediment  0.0843          8.1e+003     0          
         Persistence Time: 1.11e+003 hr
    
    
    
    
                        

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