ChemSpider 2D Image | asn-ser-gly | C9H16N4O6

asn-ser-gly

  • Molecular FormulaC9H16N4O6
  • Average mass276.246 Da
  • Monoisotopic mass276.106995 Da
  • ChemSpider ID16569471

More details:






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

asn-ser-gly
Asparaginylserylglycin [German] [ACD/IUPAC Name]
Asparaginylserylglycine [ACD/IUPAC Name]
Asparaginylsérylglycine [French] [ACD/IUPAC Name]
Glycine, asparaginylseryl- [ACD/Index Name]
[2-(2-AMINO-3-CARBAMOYLPROPANAMIDO)-3-HYDROXYPROPANAMIDO]ACETIC ACID

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

Density: 1.5±0.1 g/cm3
Boiling Point: 856.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.4±6.0 kJ/mol
Flash Point: 471.6±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -2.82
ACD/LogD (pH 5.5): -5.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 186.3±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) =  -4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-019  (Modified Grain method)
    Subcooled liquid VP: 1.39E-015 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):  1e+006
       log Kow used: -4.55 (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 :   7.72E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.55  (KowWin est)
  Log Kaw used:  -25.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6317
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6238  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6927
   Biowin6 (MITI Non-Linear Model):   0.5378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6244
 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):  1.85E-013 Pa (1.39E-015 mm Hg)
  Log Koa (Koawin est  ): 20.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+007 
       Octanol/air (Koa) model:  2.19E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1235 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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: -4.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+024  hours   (5.252E+022 days)
    Half-Life from Model Lake : 1.375E+025  hours   (5.73E+023 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       3.25e-011       2.27         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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