ChemSpider 2D Image | 4-[(1,1-dioxo-1??-thiolan-3-yl)amino]butanoic acid | C8H15NO4S

4-[(1,1-dioxo-1??-thiolan-3-yl)amino]butanoic acid

  • Molecular FormulaC8H15NO4S
  • Average mass221.274 Da
  • Monoisotopic mass221.072174 Da
  • ChemSpider ID2353973

More details:

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

4-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]butansäure [German] [ACD/IUPAC Name]
4-[(1,1-dioxidotetrahydrothiophen-3-yl)amino]butanoic acid
4-[(1,1-dioxo-1??-thiolan-3-yl)amino]butanoic acid
51070-62-3 [RN]
Acide 4-[(1,1-dioxydotétrahydro-3-thiophényl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(tetrahydro-1,1-dioxido-3-thienyl)amino]- [ACD/Index Name]
[51070-62-3] [RN]
4-(1,1-Dioxo-tetrahydro-1-thiophen-3-ylamino)-butyric acid
4-(1,1-DIOXO-TETRAHYDRO-1-THIOPHEN-3-YLAMINO)BUTYRIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00312646 [DBID]
MFCD00456646 [DBID]
ZERO/005410 [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: 506.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±6.0 kJ/mol
    Flash Point: 260.1±28.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 51.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.52
    ACD/LogD (pH 5.5): -3.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 165.3±5.0 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) =  -4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-010  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  1e+006
       log Kow used: -4.28 (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:
       Aliphatic Amines-acid

 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]:  1.264E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.28  (KowWin est)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8687
   Biowin2 (Non-Linear Model)     :   0.8347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4882
   Biowin6 (MITI Non-Linear Model):   0.2417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9575
 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):  6.71E-005 Pa (5.03E-007 mm Hg)
  Log Koa (Koawin est  ): 7.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  2.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.00175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3221 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.1
      Log Koc:  1.083 

 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: -4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.048E+010  hours   (2.52E+009 days)
    Half-Life from Model Lake : 6.598E+011  hours   (2.749E+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       1.69e-006       2.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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