ChemSpider 2D Image | L-gamma-Glutamyl-S-(4-bromobenzyl)-L-cysteinylglycine | C17H22BrN3O6S

L-γ-Glutamyl-S-(4-bromobenzyl)-L-cysteinylglycine

  • Molecular FormulaC17H22BrN3O6S
  • Average mass476.342 Da
  • Monoisotopic mass475.041260 Da
  • ChemSpider ID88034

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
31702-37-1 [RN]
Glycine, L-γ-glutamyl-S-[(4-bromophenyl)methyl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-(4-brombenzyl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(4-bromobenzyl)-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-(4-bromobenzyl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(1R)-2-{[(4-BROMOPHENYL)METHYL]SULFANYL}-1-(CARBOXYMETHYLCARBAMOYL)ETHYL]CARBAMOYL}BUTANOIC ACID
(2S)-2-AMINO-4-{[(1R)-2-{[(4-BROMOPHENYL)METHYL]SULFANYL}-1-[(CARBOXYMETHYL)CARBAMOYL]ETHYL]CARBAMOYL}BUTANOIC ACID
(S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethylamino)-1-oxopropan-2-ylamino)-2-amino-5-oxopentanoic acid
0HG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 131115 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 837.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 460.4±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 306.5±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) =  -2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-019  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  80.22
       log Kow used: -2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22934 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-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.993E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -22.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1299
   Biowin2 (Non-Linear Model)     :   0.9126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6557  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3656
 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):  4.57E-013 Pa (3.43E-015 mm Hg)
  Log Koa (Koawin est  ): 20.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+006 
       Octanol/air (Koa) model:  2.72E+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 = 104.1283 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 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    :  7719
      Log Koc:  3.888 

 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: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.713E+021  hours   (1.13E+020 days)
    Half-Life from Model Lake :  2.96E+022  hours   (1.233E+021 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       5.27e-009       2.46         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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