ChemSpider 2D Image | N-Acetyl-S-{[3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinyl]carbonyl}cysteine | C15H24N2O7S

N-Acetyl-S-{[3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinyl]carbonyl}cysteine

  • Molecular FormulaC15H24N2O7S
  • Average mass376.425 Da
  • Monoisotopic mass376.130432 Da
  • ChemSpider ID3735

More details:






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

Cysteine, N-acetyl-S-[[3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinyl]carbonyl]- [ACD/Index Name]
N-Acetyl-S-{[3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinyl]carbonyl}cystein [German] [ACD/IUPAC Name]
N-Acetyl-S-{[3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinyl]carbonyl}cysteine [ACD/IUPAC Name]
N-Acétyl-S-{[3-hydroxy-2-(1-hydroxy-2-méthylpropyl)-4-méthyl-5-oxo-2-pyrrolidinyl]carbonyl}cystéine [French] [ACD/IUPAC Name]
133343-34-7 [RN]
2-acetamido-3-[3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
Lactacystin [Wiki]
N-Acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-2-pyrrolidinyl}carbonyl)-L-cysteine [ACD/IUPAC Name]
ラクタシスチン [Japanese]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.4±6.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 275.3±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) =  -2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-019  (Modified Grain method)
    Subcooled liquid VP: 6.25E-016 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):  1.39e+004
       log Kow used: -2.13 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.13  (KowWin est)
  Log Kaw used:  -20.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1949
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7313  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3405
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8925
 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):  8.33E-014 Pa (6.25E-016 mm Hg)
  Log Koa (Koawin est  ): 18.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+007 
       Octanol/air (Koa) model:  3.2E+005 
   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 = 128.0145 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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: -2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+018  hours   (3.405E+017 days)
    Half-Life from Model Lake : 8.915E+019  hours   (3.715E+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       5.69e-006       2.01         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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