ChemSpider 2D Image | 2-Amino-4-(S-propylsulfonimidoyl)butanoic acid | C7H16N2O3S

2-Amino-4-(S-propylsulfonimidoyl)butanoic acid

  • Molecular FormulaC7H16N2O3S
  • Average mass208.279 Da
  • Monoisotopic mass208.088165 Da
  • ChemSpider ID166631

More details:






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

2-Amino-4-(S-propylsulfonimidoyl)butanoic acid [ACD/IUPAC Name]
2-Amino-4-(S-propylsulfonimidoyl)butansäure [German] [ACD/IUPAC Name]
Acide 2-amino-4-(S-propylsulfonimidoyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-(S-propylsulfonimidoyl)- [ACD/Index Name]
2-Amino-4-(propylsulfonimidoyl)butanoic acid
70085-86-8 [RN]
BUTANOIC ACID, 2-AMINO-4-(S-PROPYLSULFONIMIDOYL)-, (2S)- [ACD/Index Name]
Prothionine sulfoximine
S-n-Propyl homocysteine sulfoximine

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

AIDS129386 [DBID]
AIDS-129386 [DBID]
NSC344006 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 178.3±30.7 °C
Index of Refraction: 1.543
Molar Refractivity: 49.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.31
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: 19.4±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 155.5±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) =  -1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  307.1
       log Kow used: -1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7389 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]:  1.588E-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)         :   0.8749
   Biowin2 (Non-Linear Model)     :   0.8587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4544
   Biowin6 (MITI Non-Linear Model):   0.2691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0587
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8145 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.839 (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: -1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.319E+009  hours   (2.216E+008 days)
    Half-Life from Model Lake : 5.803E+010  hours   (2.418E+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       3.85e-005       4.37         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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