ChemSpider 2D Image | N-[(5-Bromo-3-pyridinyl)carbonyl]-L-aspartic acid | C10H9BrN2O5

N-[(5-Bromo-3-pyridinyl)carbonyl]-L-aspartic acid

  • Molecular FormulaC10H9BrN2O5
  • Average mass317.093 Da
  • Monoisotopic mass315.969482 Da
  • ChemSpider ID760185

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-[(5-bromo-3-pyridinyl)carbonyl]-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[(5-bromo-3-pyridinyl)carbonyl]- [ACD/Index Name]
N-[(5-Brom-3-pyridinyl)carbonyl]-L-asparaginsäure [German] [ACD/IUPAC Name]
N-[(5-Bromo-3-pyridinyl)carbonyl]-L-aspartic acid [ACD/IUPAC Name]
N-[(5-bromopyridin-3-yl)carbonyl]-L-aspartic acid
(S)-2-[(5-Bromo-pyridine-3-carbonyl)-amino]-succinic acid

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

Density: 1.8±0.1 g/cm3
Boiling Point: 520.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 268.6±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 178.3±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  2105
       log Kow used: -0.75 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.418E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -18.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.3031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8233  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.1492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8567
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 18.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  2.88E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8374 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103
      Log Koc:  2.013 

 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: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+017  hours   (1.171E+016 days)
    Half-Life from Model Lake : 3.066E+018  hours   (1.277E+017 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       8.04e-012       17.3         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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