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ChemSpider 2D Image | Ethyl 4-({[2-(ethylcarbamoyl)phenyl]carbamothioyl}amino)-4-oxobutanoate | C16H21N3O4S

Ethyl 4-({[2-(ethylcarbamoyl)phenyl]carbamothioyl}amino)-4-oxobutanoate

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID4131053

More details:






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

4-({[2-(Éthylcarbamoyl)phényl]carbamothioyl}amino)-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[[[2-[(ethylamino)carbonyl]phenyl]amino]thioxomethyl]amino]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-({[2-(ethylcarbamoyl)phenyl]carbamothioyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-({[2-(ethylcarbamoyl)phenyl]carbamothioyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[3-(2-Ethylcarbamoyl-phenyl)-thioureido]-4-oxo-butyric acid ethyl ester
875061-66-8 [RN]
ethyl 3-[N-({[2-(N-ethylcarbamoyl)phenyl]amino}thioxomethyl)carbamoyl]propanoate
ethyl 4-[({2-[(ethylamino)carbonyl]anilino}carbothioyl)amino]-4-oxobutanoate
ethyl 4-[[2-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
ethyl 4-{[({2-[(ethylamino)carbonyl]phenyl}amino)carbonothioyl]amino}-4-oxobutanoate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.66
ACD/KOC (pH 5.5): 189.34
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.46
ACD/KOC (pH 7.4): 185.83
Polar Surface Area: 129 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 279.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-010 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):  178.4
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -13.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3849
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4002  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6216
   Biowin6 (MITI Non-Linear Model):   0.4309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1326
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 14.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  164 
   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 =  57.5358 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 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    :  25.24
      Log Koc:  1.402 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.681 (BCF = 4.801)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.878E+011  hours   (2.033E+010 days)
    Half-Life from Model Lake : 5.321E+012  hours   (2.217E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000163        4.46         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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