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ChemSpider 2D Image | Diisopropyl 5-[(diphenylacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate | C27H29NO5S

Diisopropyl 5-[(diphenylacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID1378576

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[(2,2-diphenylacetyl)amino]-3-methyl-, bis(1-methylethyl) ester [ACD/Index Name]
5-[(2,2-Diphénylacétyl)amino]-3-méthyl-2,4-thiophènedicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 5-[(diphenylacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diisopropyl 5-[(diphenylacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
Diisopropyl-5-[(diphenylacetyl)amino]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
573994-35-1 [RN]
5-Diphenylacetylamino-3-methyl-thiophene-2,4-dicarboxylic acid diisopropyl ester
AC1LWYA5
AGN-PC-0K8R95
AKOS003236959
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11845704 [DBID]
ZINC02081544 [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: 631.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.5±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 134.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.44
    ACD/LogD (pH 5.5): 6.69
    ACD/BCF (pH 5.5): 71933.27
    ACD/KOC (pH 5.5): 104272.75
    ACD/LogD (pH 7.4): 6.69
    ACD/BCF (pH 7.4): 71932.88
    ACD/KOC (pH 7.4): 104272.18
    Polar Surface Area: 110 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 395.4±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-013  (Modified Grain method)
    Subcooled liquid VP: 7.84E-011 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):  0.004052
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -12.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4433
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0092
 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):  1.05E-008 Pa (7.84E-011 mm Hg)
  Log Koa (Koawin est  ): 19.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  287 
       Octanol/air (Koa) model:  3.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3047 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+005
      Log Koc:  5.023 

 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 = 4.149 (BCF = 1.409e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.123E+011  hours   (1.718E+010 days)
    Half-Life from Model Lake : 4.498E+012  hours   (1.874E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.000232        5.54         1000       
   Water     2.51            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  52.7            8.1e+003     0          
     Persistence Time: 3.67e+003 hr

    Click to predict properties on the Chemicalize site


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