ChemSpider 2D Image | 4-Amino-3-(2-thienyl)butanoic acid | C8H11NO2S

4-Amino-3-(2-thienyl)butanoic acid

  • Molecular FormulaC8H11NO2S
  • Average mass185.243 Da
  • Monoisotopic mass185.051056 Da
  • ChemSpider ID116355

More details:

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

2-Thiophenepropanoic acid, β-(aminomethyl)- [ACD/Index Name]
4-Amino-3-(2-thienyl)butanoic acid [ACD/IUPAC Name]
4-Amino-3-(2-thienyl)butansäure [German] [ACD/IUPAC Name]
98593-59-0 [RN]
Acide 4-amino-3-(2-thiényl)butanoïque [French] [ACD/IUPAC Name]
133933-76-3 [RN]
2-BTG
2-Thiophenepropanoicacid, b-(aminomethyl)-
4-amino-3-(2-thienyl) butyric acid
4-amino-3-(thien-2-yl)butanoic acid
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 345.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 162.9±25.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): -2.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 143.8±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) =  -2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  3.014e+004
       log Kow used: -2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7336e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.15  (KowWin est)
  Log Kaw used:  -9.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1040  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4892
   Biowin6 (MITI Non-Linear Model):   0.3799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8845
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 7.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  9.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.000779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6103 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.84
      Log Koc:  1.798 

 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: -2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+008  hours   (7.615E+006 days)
    Half-Life from Model Lake : 1.994E+009  hours   (8.308E+007 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       0.000144        4.38         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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