ChemSpider 2D Image | Ethyl 2-[(allylcarbamothioyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate | C16H22N2O3S2

Ethyl 2-[(allylcarbamothioyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

  • Molecular FormulaC16H22N2O3S2
  • Average mass354.487 Da
  • Monoisotopic mass354.107178 Da
  • ChemSpider ID1456560

More details:

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

2-[(Allylcarbamothioyl)amino]-5,5-diméthyl-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5H-Thieno[2,3-c]pyran-3-carboxylic acid, 4,7-dihydro-5,5-dimethyl-2-[[(2-propen-1-ylamino)thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(allylcarbamothioyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(allylcarbamothioyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylat [German] [ACD/IUPAC Name]
294875-80-2 [RN]
ethyl 2-(3-allylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
ethyl 2-{[(allylamino)carbonothioyl]amino}-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
ethyl 5,5-dimethyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
ethyl 5,5-dimethyl-2-[(prop-2-en-1-ylcarbamothioyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

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

BAS 00338105 [DBID]
ChemDiv1_025314 [DBID]
ZINC02261299 [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: 488.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.1±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 953.80
    ACD/KOC (pH 5.5): 4723.83
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 953.73
    ACD/KOC (pH 7.4): 4723.52
    Polar Surface Area: 120 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 287.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-009  (Modified Grain method)
    Subcooled liquid VP: 4.62E-007 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):  61.08
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4865
   Biowin2 (Non-Linear Model)     :   0.5425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2062  (months      )
   Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2042
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6879
 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):  6.16E-005 Pa (4.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0487 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.5663 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.877 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.83
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.993 (BCF = 98.45)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.545E+007  hours   (3.561E+006 days)
    Half-Life from Model Lake : 9.322E+008  hours   (3.884E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000211        0.8          1000       
   Water     9.25            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.796           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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