ChemSpider 2D Image | 4-[(1,1-Dioxido-2,3-dihydro-3-thiophenyl)amino]butanoic acid | C8H13NO4S

4-[(1,1-Dioxido-2,3-dihydro-3-thiophenyl)amino]butanoic acid

  • Molecular FormulaC8H13NO4S
  • Average mass219.258 Da
  • Monoisotopic mass219.056534 Da
  • ChemSpider ID2350255

More details:

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

4-[(1,1-Dioxido-2,3-dihydro-3-thiophenyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(1,1-Dioxido-2,3-dihydro-3-thiophenyl)amino]butansäure [German] [ACD/IUPAC Name]
4-[(1,1-Dioxido-2,3-dihydrothiophen-3-yl)amino]butanoic acid
Acide 4-[(1,1-dioxydo-2,3-dihydro-3-thiophényl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,3-dihydro-1,1-dioxido-3-thienyl)amino]- [ACD/Index Name]
321580-98-7 [RN]
4-((1,1-Dioxido-2,3-dihydrothiophen-3-yl)amino)butanoic acid
4-(1,1-Dioxo-2,3-dihydro-1 H -thiophen-3-ylamino)-butyric acid
4-(1,1-DIOXO-2,3-DIHYDRO-1H-1-THIOPHEN-3-YLAMINO)-BUTYRIC ACID
4-(1,1-Dioxo-2,3-dihydro-1H-1λ*6*-thiophen-3-ylamino)-butyric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00201893 [DBID]
MFCD00456669 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.557
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: -1.19
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 158.6±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) =  -4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-010  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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: -4.49 (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
       Vinyl/Allyl Sulfones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.49  (KowWin est)
  Log Kaw used:  -11.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.8387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0505
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 7.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  5.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.000434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8163 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.717 (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: -4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.422E+010  hours   (1.009E+009 days)
    Half-Life from Model Lake : 2.642E+011  hours   (1.101E+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       4.52e-006       1.57         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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