ChemSpider 2D Image | 2-[(3-Cyano-2-thienyl)amino]-2-oxoethyl {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetate | C15H15N3O4S2

2-[(3-Cyano-2-thienyl)amino]-2-oxoethyl {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetate

  • Molecular FormulaC15H15N3O4S2
  • Average mass365.427 Da
  • Monoisotopic mass365.050385 Da
  • ChemSpider ID1912533

More details:

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

{[(3,5-Diméthyl-1,2-oxazol-4-yl)méthyl]sulfanyl}acétate de 2-[(3-cyano-2-thiényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(3-Cyan-2-thienyl)amino]-2-oxoethyl-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
2-[(3-Cyano-2-thienyl)amino]-2-oxoethyl {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetate [ACD/IUPAC Name]
Acetic acid, 2-[[(3,5-dimethyl-4-isoxazolyl)methyl]thio]-, 2-[(3-cyano-2-thienyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(3,5-dimethylisoxazol-4-yl)methylthio]acetic acid [2-[(3-cyano-2-thienyl)amino]-2-keto-ethyl] ester

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

MLS000057732 [DBID]
SMR000068689 [DBID]
ZINC03450235 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 638.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.0±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 90.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.68
ACD/KOC (pH 5.5): 502.50
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.67
ACD/KOC (pH 7.4): 502.43
Polar Surface Area: 159 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 260.4±5.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  38.16
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -15.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3742
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2456  (months      )
   Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3095
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4497
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 17.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  1.47E+005 
   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 =  22.6167 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1326
      Log Koc:  3.123 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.901E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.056  days   
  Kb Half-Life at pH 7:      20.563  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.970 (BCF = 9.327)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+014  hours   (7.734E+012 days)
    Half-Life from Model Lake : 2.025E+015  hours   (8.437E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.87e-008       11.3         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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