ChemSpider 2D Image | Diisopropyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate | C24H31NO5S

Diisopropyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

  • Molecular FormulaC24H31NO5S
  • Average mass445.572 Da
  • Monoisotopic mass445.192291 Da
  • ChemSpider ID2866364

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[[4-(1,1-dimethylethyl)benzoyl]amino]-3-methyl-, bis(1-methylethyl) ester [ACD/Index Name]
3-Méthyl-5-{[4-(2-méthyl-2-propanyl)benzoyl]amino}-2,4-thiophènedicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 3-methyl-5-{[4-(2-methyl-2-propanyl)benzoyl]amino}-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diisopropyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
Diisopropyl-3-methyl-5-{[4-(2-methyl-2-propanyl)benzoyl]amino}-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
dipropan-2-yl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
352686-08-9 [RN]
5-(4-tert-Butyl-benzoylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diisopropyl ester
AC1MTX33
AGN-PC-0KXOFM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12117229 [DBID]
ZINC02740293 [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: 491.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.1±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 124.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 8.46
    ACD/LogD (pH 5.5): 7.03
    ACD/BCF (pH 5.5): 129581.25
    ACD/KOC (pH 5.5): 158904.30
    ACD/LogD (pH 7.4): 7.03
    ACD/BCF (pH 7.4): 129580.25
    ACD/KOC (pH 7.4): 158903.08
    Polar Surface Area: 110 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 383.3±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-009 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):  0.004789
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9647
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1537  (months      )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2441
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3645
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 17.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  7.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0156 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4321
      Log Koc:  3.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.676E-002  L/mol-sec
  Kb Half-Life at pH 8:     141.336  days   
  Kb Half-Life at pH 7:       3.870  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.278 (BCF = 1.896e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.065E+009  hours   (2.11E+008 days)
    Half-Life from Model Lake : 5.526E+010  hours   (2.302E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.000399        6.42         1000       
   Water     1.64            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 5.8e+003 hr

    Click to predict properties on the Chemicalize site


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