ChemSpider 2D Image | Dimethyl 3-methyl-5-[(3-methylbutanoyl)amino]-2,4-thiophenedicarboxylate | C14H19NO5S

Dimethyl 3-methyl-5-[(3-methylbutanoyl)amino]-2,4-thiophenedicarboxylate

  • Molecular FormulaC14H19NO5S
  • Average mass313.369 Da
  • Monoisotopic mass313.098389 Da
  • ChemSpider ID762866

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[(3-methyl-1-oxobutyl)amino]-, dimethyl ester [ACD/Index Name]
3-Méthyl-5-[(3-méthylbutanoyl)amino]-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3-methyl-5-[(3-methylbutanoyl)amino]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl-3-methyl-5-[(3-methylbutanoyl)amino]-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Methyl-5-(3-methyl-butyrylamino)-thiophene-2,4-dicarboxylic acid dimethyl ester
424818-21-3 [RN]
6109-68-8 [RN]
cid_873752
dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate
dimethyl 3-methyl-5-[(3-methylbutanoyl)amino]thiophene-2,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0015819.P001 [DBID]
CBMicro_015842 [DBID]
MLS000533602 [DBID]
SMR000141040 [DBID]
ZINC00441636 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.5±28.7 °C
    Index of Refraction: 1.552
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.92
    ACD/KOC (pH 5.5): 1408.65
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.92
    ACD/KOC (pH 7.4): 1408.65
    Polar Surface Area: 110 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 254.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  69.79
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1182.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2115
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6358
   Biowin6 (MITI Non-Linear Model):   0.4930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2180
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  5.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6197 E-12 cm3/molecule-sec
      Half-Life =     0.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.06
      Log Koc:  1.634 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.254 (BCF = 17.94)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+009  hours   (1.203E+008 days)
    Half-Life from Model Lake : 3.149E+010  hours   (1.312E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       5.29e-006       17.6         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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