ChemSpider 2D Image | 4-Ethyl 2-(2-methyl-2-propanyl) 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate | C18H25NO5S

4-Ethyl 2-(2-methyl-2-propanyl) 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC18H25NO5S
  • Average mass367.460 Da
  • Monoisotopic mass367.145355 Da
  • ChemSpider ID885596

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

2,4-Thiophenedicarboxylic acid, 5-[(cyclobutylcarbonyl)amino]-3-methyl-, 2-(1,1-dimethylethyl) 4-ethyl ester [ACD/Index Name]
4-Ethyl 2-(2-methyl-2-propanyl) 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
4-Ethyl-2-(2-methyl-2-propanyl)-5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
5-[(Cyclobutylcarbonyl)amino]-3-méthyl-2,4-thiophènedicarboxylate de 4-éthyle et de 2-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2-O-tert-butyl 4-O-ethyl 5-(cyclobutanecarbonylamino)-3-methylthiophene-2,4-dicarboxylate
2-tert-butyl 4-ethyl 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
2-tert-butyl 4-ethyl 5-[(cyclobutylcarbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
445023-26-7 [RN]
5-(Cyclobutanecarbonyl-amino)-3-methyl-thiophene-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester
AC1LJOZM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40735205 [DBID]
ZINC00696024 [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: 512.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.4±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1560.59
    ACD/KOC (pH 5.5): 6719.77
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1560.59
    ACD/KOC (pH 7.4): 6719.76
    Polar Surface Area: 110 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 297.2±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.88E-008 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):  1.077
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -10.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0019
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6648
   Biowin6 (MITI Non-Linear Model):   0.3750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7070
 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):  1.32E-005 Pa (9.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9572 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402.2
      Log Koc:  2.604 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.216E-002  L/mol-sec
  Kb Half-Life at pH 8:     153.791  days   
  Kb Half-Life at pH 7:       4.211  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.594 (BCF = 392.9)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+009  hours   (9.505E+007 days)
    Half-Life from Model Lake : 2.489E+010  hours   (1.037E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       4.51e-005       16.1         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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