ChemSpider 2D Image | 2-Amino-4-(ethylsulfonyl)butanoic acid | C6H13NO4S

2-Amino-4-(ethylsulfonyl)butanoic acid

  • Molecular FormulaC6H13NO4S
  • Average mass195.237 Da
  • Monoisotopic mass195.056534 Da
  • ChemSpider ID4409338

More details:

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

2-Amino-4-(ethylsulfonyl)butanoic acid [ACD/IUPAC Name]
2-amino-4-(ethylsulfonyl)butanoic acid|D-ETHIONINE SULFONE
2-Amino-4-(ethylsulfonyl)butansäure [German] [ACD/IUPAC Name]
4607-20-9 [RN]
Acide 2-amino-4-(éthylsulfonyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-(ethylsulfonyl)- [ACD/Index Name]
103364-66-5 [RN]
2-AMINO-4-(ETHANESULFONYL)BUTANOIC ACID
2-Amino-4-Ethylsulfonyl Butyric Acid
2-Amino-4-Ethylsulfonyl Butyric Acid (en)
More...

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

MFCD00038131 [DBID]
E8251_SIGMA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 224.9±27.3 °C
Index of Refraction: 1.508
Molar Refractivity: 43.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 147.3±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) =  -3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  9.234e+005
       log Kow used: -3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8947e+005 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 :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.286E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.95  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.8797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9949  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4438
   Biowin6 (MITI Non-Linear Model):   0.2588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0327
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 7.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  3.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9901 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (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: -3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.668E+009  hours   (1.529E+008 days)
    Half-Life from Model Lake : 4.002E+010  hours   (1.667E+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       1.04e-005       4.58         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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