ChemSpider 2D Image | N-Succinyl Lysine | C10H18N2O5

N-Succinyl Lysine

  • Molecular FormulaC10H18N2O5
  • Average mass246.260 Da
  • Monoisotopic mass246.121567 Da
  • ChemSpider ID17279432

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

113930-14-6 [RN]
L-Lysine, N2-(3-carboxy-1-oxopropyl)- [ACD/Index Name]
N2-(3-Carboxypropanoyl)-L-lysin [German] [ACD/IUPAC Name]
N2-(3-Carboxypropanoyl)-L-lysine [ACD/IUPAC Name]
N2-(3-Carboxypropanoyl)-L-lysine [French] [ACD/IUPAC Name]
N2-(3-Carboxy-1-oxopropyl)-L-lysine
N-Succinyl Lysine
L-Lysine, N2-(3-carboxy-1-oxopropyl)-
NSK
N-Succinyl-L-lysine

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

NChemBio.2007.11-comp19 [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: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.520
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -1.62
ACD/LogD (pH 5.5): -4.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 192.8±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  2.078e+004
       log Kow used: -1.44 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -18.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1397
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3544  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5123  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7476
   Biowin6 (MITI Non-Linear Model):   0.6822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  1.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3943 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.1
      Log Koc:  2.050 

 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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.99E+016  hours   (3.329E+015 days)
    Half-Life from Model Lake : 8.716E+017  hours   (3.632E+016 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       7e-011          4.81         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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