ChemSpider 2D Image | 2,4-Dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide | C11H22N2O4S

2,4-Dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

  • Molecular FormulaC11H22N2O4S
  • Average mass278.368 Da
  • Monoisotopic mass278.130035 Da
  • ChemSpider ID21232637

More details:

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

2,4-Dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamid [German] [ACD/IUPAC Name]
2,4-Dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide [ACD/IUPAC Name]
2,4-Dihydroxy-3,3-diméthyl-N-{3-oxo-3-[(2-sulfanyléthyl)amino]propyl}butanamide [French] [ACD/IUPAC Name]
Butanamide, 2,4-dihydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 337.8±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.55
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.49
Polar Surface Area: 137 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 231.5±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) =  -2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-014  (Modified Grain method)
    Subcooled liquid VP: 8.13E-012 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):  4.449e+004
       log Kow used: -2.04 (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:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.04  (KowWin est)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1689
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7244
   Biowin6 (MITI Non-Linear Model):   0.6803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5634
 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):  1.08E-009 Pa (8.13E-012 mm Hg)
  Log Koa (Koawin est  ): 10.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+003 
       Octanol/air (Koa) model:  0.0038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8664 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 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: -2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.784E+010  hours   (2.827E+009 days)
    Half-Life from Model Lake :   7.4E+011  hours   (3.083E+010 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       0.0281          3.06         1000       
   Water     47.3            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 904 hr

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