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Search term: MF = 'C_{10}H_{16}N_{4}O_{3}S'
ChemSpider 2D Image | (2-{3-Ethyl-2-[(E)-ethylimino]-4-oxo-thiazolidin-5-yl}-acetyl)-urea | C10H16N4O3S

(2-{3-Ethyl-2-[(E)-ethylimino]-4-oxo-thiazolidin-5-yl}-acetyl)-urea

  • Molecular FormulaC10H16N4O3S
  • Average mass272.324 Da
  • Monoisotopic mass272.094299 Da
  • ChemSpider ID12263014

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-{3-Ethyl-2-[(E)-ethylimino]-4-oxo-thiazolidin-5-yl}-acetyl)-urea
5-Thiazolidineacetamide, N-(aminocarbonyl)-3-ethyl-2-(ethylimino)-4-oxo-, (2E)- [ACD/Index Name]
N-Carbamoyl-2-[(2E)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamid [German] [ACD/IUPAC Name]
N-Carbamoyl-2-[(2E)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide [ACD/IUPAC Name]
N-Carbamoyl-2-[(2E)-3-éthyl-2-(éthylimino)-4-oxo-1,3-thiazolidin-5-yl]acétamide [French] [ACD/IUPAC Name]
(E)-N-carbamoyl-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
[2-(3-Ethyl-2-ethylimino-4-oxo-thiazolidin-5-yl)-acetyl]-urea
634166-44-2 [RN]
N-{[3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetyl}urea
YMRGFUPHZQHMLB-UHFFFAOYSA-N

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 68.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.51
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.50
    Polar Surface Area: 130 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 59.1±7.0 dyne/cm
    Molar Volume: 186.8±7.0 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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  1074
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1322.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.639E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -17.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8280
   Biowin2 (Non-Linear Model)     :   0.8621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2265
 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):  4.21E-007 Pa (3.16E-009 mm Hg)
  Log Koa (Koawin est  ): 17.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8570 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.1
      Log Koc:  2.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+016  hours   (9.34E+014 days)
    Half-Life from Model Lake : 2.445E+017  hours   (1.019E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.57e-010       4.68         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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