ChemSpider 2D Image | Buthionine sulfoximine | C8H18N2O3S

Buthionine sulfoximine

  • Molecular FormulaC8H18N2O3S
  • Average mass222.305 Da
  • Monoisotopic mass222.103806 Da
  • ChemSpider ID19896

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

Buthionine sulphoximine
2-Amino-4-(S-butylsulfonimidoyl)butanoic acid [ACD/IUPAC Name]
2-Amino-4-(S-butylsulfonimidoyl)butansäure [German] [ACD/IUPAC Name]
5072-26-4 [RN]
Acide 2-amino-4-(S-butylsulfonimidoyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)- [ACD/Index Name]
Buthionine sulfoximine [Wiki]
BUTHIONINE SULFOXIMINE, L-
LW4108Q0BV
S-butyl-DL-homocysteine (S,R)-sulfoximine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19176_FLUKA [DBID]
AIDS026783 [DBID]
AIDS-026783 [DBID]
B2640_SIGMA [DBID]
BRN 2367136 [DBID]
C04543 [DBID]
EEY8DZS103 [DBID]
EU-0100231 [DBID]
NCI60_002827 [DBID]
NSC 326231 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 382.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.2±6.0 kJ/mol
Flash Point: 185.0±30.7 °C
Index of Refraction: 1.538
Molar Refractivity: 53.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 113 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 171.7±7.0 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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  98.66
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2290.2 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9767
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3953  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4621
   Biowin6 (MITI Non-Linear Model):   0.2739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7669
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2275 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.56
      Log Koc:  1.245 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  3.38E+009  hours   (1.409E+008 days)
    Half-Life from Model Lake : 3.688E+010  hours   (1.537E+009 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       0.000175        4.26         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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