ChemSpider 2D Image | N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine | C17H25N3O5S

N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID394838
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glycine, N-(4-amino-1-oxobutyl)-S-[(4-methoxyphenyl)methyl]-L-cysteinyl- [ACD/Index Name]
N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine [ACD/IUPAC Name]
N-(4-Aminobutanoyl)-S-(4-méthoxybenzyl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
AB3
ABY

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

Density: 1.3±0.1 g/cm3
Boiling Point: 728.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.1±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 302.8±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 5.69E-013 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):  208.2
       log Kow used: -0.05 (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 :   4.71E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -19.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3437
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5743  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4083
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2621
 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):  7.59E-011 Pa (5.69E-013 mm Hg)
  Log Koa (Koawin est  ): 19.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+004 
       Octanol/air (Koa) model:  1.14E+007 
   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 = 123.1815 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  719.6
      Log Koc:  2.857 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+018  hours   (1.014E+017 days)
    Half-Life from Model Lake : 2.656E+019  hours   (1.106E+018 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       2.9e-008        2.08         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr




                    

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