ChemSpider 2D Image | (3S)-3-{[(5-Bromo-3-pyridinyl)carbonyl]amino}-4-oxobutanoic acid | C10H9BrN2O4

(3S)-3-{[(5-Bromo-3-pyridinyl)carbonyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC10H9BrN2O4
  • Average mass301.094 Da
  • Monoisotopic mass299.974548 Da
  • ChemSpider ID4450938
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-{[(5-Brom-3-pyridinyl)carbonyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
(3S)-3-{[(5-Bromo-3-pyridinyl)carbonyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
Acide (3S)-3-{[(5-bromo-3-pyridinyl)carbonyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-[[(5-bromo-3-pyridinyl)carbonyl]amino]-4-oxo-, (3S)- [ACD/Index Name]
aspartyl aldehyde 8
NA3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 509.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 181.0±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  1356
       log Kow used: -0.42 (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:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.691E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -16.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9068
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5163  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6922
   Biowin6 (MITI Non-Linear Model):   0.5817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7925
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 16.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  4.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9476 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+015  hours   (9.202E+013 days)
    Half-Life from Model Lake : 2.409E+016  hours   (1.004E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.49e-011       6.95         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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