ChemSpider 2D Image | 2-Phenylethyl 4-({[2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinyl]carbonothioyl}amino)-4-oxobutanoate | C20H25N3O6S

2-Phenylethyl 4-({[2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinyl]carbonothioyl}amino)-4-oxobutanoate

  • Molecular FormulaC20H25N3O6S
  • Average mass435.494 Da
  • Monoisotopic mass435.146393 Da
  • ChemSpider ID4128748

More details:

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

2-Phenylethyl 4-({[2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinyl]carbonothioyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
2-Phenylethyl-4-({[2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinyl]carbonothioyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]-3-oxo-, methyl ester [ACD/Index Name]
4-({[2-(2-Méthoxy-2-oxoéthyl)-3-oxo-1-pipérazinyl]carbonothioyl}amino)-4-oxobutanoate de 2-phényléthyle [French] [ACD/IUPAC Name]
1042132-51-3 [RN]
2-phenylethyl 3-[N-({2-[(methoxycarbonyl)methyl]-3-oxopiperazinyl}thioxomethyl)carbamoyl]propanoate
2-PHENYLETHYL 3-{[2-(2-METHOXY-2-OXOETHYL)-3-OXOPIPERAZINE-1-CARBOTHIOYL]CARBAMOYL}PROPANOATE
2-phenylethyl 4-({[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]carbonothioyl}amino)-4-oxobutanoate
2-phenylethyl 4-[[2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
MFCD05880236
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.566
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: -0.36
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 41.77
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 41.51
    Polar Surface Area: 146 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 339.4±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-015  (Modified Grain method)
    Subcooled liquid VP: 5.49E-012 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):  294.2
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -15.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7018
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3017  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7193
   Biowin6 (MITI Non-Linear Model):   0.5151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0808
 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):  7.32E-010 Pa (5.49E-012 mm Hg)
  Log Koa (Koawin est  ): 16.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+003 
       Octanol/air (Koa) model:  4.16E+003 
   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 = 120.2076 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 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    :  369.5
      Log Koc:  2.568 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.290E-002  L/mol-sec
  Kb Half-Life at pH 8:     110.048  days   
  Kb Half-Life at pH 7:       3.013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.934E+013  hours   (4.139E+012 days)
    Half-Life from Model Lake : 1.084E+015  hours   (4.515E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.18e-005       2.14         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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