ChemSpider 2D Image | (2R)-2-Amino-4-[S-(2-hexanyl)sulfonimidoyl]butanoic acid | C10H22N2O3S

(2R)-2-Amino-4-[S-(2-hexanyl)sulfonimidoyl]butanoic acid

  • Molecular FormulaC10H22N2O3S
  • Average mass250.358 Da
  • Monoisotopic mass250.135117 Da
  • ChemSpider ID118426

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(2R)-2-Amino-4-[S-(2-hexanyl)sulfonimidoyl]butanoic acid [ACD/IUPAC Name]
(2R)-2-Amino-4-[S-(2-hexanyl)sulfonimidoyl]butansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-amino-4-[S-(2-hexanyl)sulfonimidoyl]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-[S-(1-methylpentyl)sulfonimidoyl]-, (2R)- [ACD/Index Name]
(2R)-2-AMINO-4-[HEXAN-2-YL(IMINO)OXO-??-SULFANYL]BUTANOIC ACID
83730-55-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.4±6.0 kJ/mol
Flash Point: 195.4±30.7 °C
Index of Refraction: 1.530
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.10
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: 24.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 203.0±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-011  (Modified Grain method)
    Subcooled liquid VP: 4.41E-008 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):  11.63
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.5 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]:  9.007E-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)         :   0.9633
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3333  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5215
 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):  5.88E-006 Pa (4.41E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4594 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.22
      Log Koc:  1.734 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.028E+009  hours   (4.285E+007 days)
    Half-Life from Model Lake : 1.122E+010  hours   (4.675E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00152         3.59         1000       
   Water     34.1            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

Click to predict properties on the Chemicalize site


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