ChemSpider 2D Image | N-{1-[(Carboxymethyl)amino]-1-oxo-3-sulfanyl-2-butanyl}glutamine | C11H19N3O6S

N-{1-[(Carboxymethyl)amino]-1-oxo-3-sulfanyl-2-butanyl}glutamine

  • Molecular FormulaC11H19N3O6S
  • Average mass321.350 Da
  • Monoisotopic mass321.099457 Da
  • ChemSpider ID169746

More details:






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

Glutamine, N-[1-[[(carboxymethyl)amino]carbonyl]-2-mercaptopropyl]- [ACD/Index Name]
N-{1-[(Carboxymethyl)amino]-1-oxo-3-sulfanyl-2-butanyl}glutamin [German] [ACD/IUPAC Name]
N-{1-[(Carboxymethyl)amino]-1-oxo-3-sulfanyl-2-butanyl}glutamine [ACD/IUPAC Name]
N-{1-[(Carboxyméthyl)amino]-1-oxo-3-sulfanyl-2-butanyl}glutamine [French] [ACD/IUPAC Name]
136567-42-5 [RN]
2-AMINO-4-{[1-(CARBOXYMETHYLCARBAMOYL)-2-SULFANYLPROPYL]CARBAMOYL}BUTANOIC ACID
GGTTG

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

Density: 1.4±0.1 g/cm3
Boiling Point: 736.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 116.9±6.0 kJ/mol
Flash Point: 399.0±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 230.1±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) =  -4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-015  (Modified Grain method)
    Subcooled liquid VP: 4.13E-012 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):  7.008e+004
       log Kow used: -4.99 (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
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.171E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.99  (KowWin est)
  Log Kaw used:  -20.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3141
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1343  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6094  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4016
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2480
 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):  5.51E-010 Pa (4.13E-012 mm Hg)
  Log Koa (Koawin est  ): 15.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+003 
       Octanol/air (Koa) model:  951 
   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 = 156.9174 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 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    :  101.4
      Log Koc:  2.006 

 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: -4.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.625E+019  hours   (6.77E+017 days)
    Half-Life from Model Lake : 1.772E+020  hours   (7.385E+018 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       8.98e-010       1.64         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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