ChemSpider 2D Image | 2-(Isobutyrylamino)-4,5-dimethyl-3-thiophenecarboxylic acid | C11H15NO3S

2-(Isobutyrylamino)-4,5-dimethyl-3-thiophenecarboxylic acid

  • Molecular FormulaC11H15NO3S
  • Average mass241.307 Da
  • Monoisotopic mass241.077271 Da
  • ChemSpider ID664538

More details:

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

2-(Isobutyrylamino)-4,5-dimethyl-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
2-(Isobutyrylamino)-4,5-dimethyl-3-thiophenecarboxylic acid [ACD/IUPAC Name]
2-(Isobutyrylamino)-4,5-dimethylthiophene-3-carboxylic acid
312940-41-3 [RN]
3-Thiophenecarboxylic acid, 4,5-dimethyl-2-[(2-methyl-1-oxopropyl)amino]- [ACD/Index Name]
4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid
Acide 2-(isobutyrylamino)-4,5-diméthyl-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
2-Isobutyramido-4,5-dimethylthiophene-3-carboxylic acid
2-Isobutyrylamino-4,5-dimethyl-thiophene-3-carboxylic acid
4,5-dimethyl-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34079045 [DBID]
BAS 02055392 [DBID]
EU-0038814 [DBID]
TimTec1_007178 [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: 421.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 208.9±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 64.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 11.47
    ACD/KOC (pH 5.5): 102.10
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.17
    Polar Surface Area: 95 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 190.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  106.3
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1290
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5309
   Biowin6 (MITI Non-Linear Model):   0.3644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5348
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  26.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2184 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.4
      Log Koc:  1.187 

 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: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.272E+009  hours   (2.613E+008 days)
    Half-Life from Model Lake : 6.843E+010  hours   (2.851E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       2.12e-006       3.41         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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