ChemSpider 2D Image | Ethyl 5-isopropyl-2-{[(2-methylphenyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate | C21H26N2O3S2

Ethyl 5-isopropyl-2-{[(2-methylphenyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

  • Molecular FormulaC21H26N2O3S2
  • Average mass418.573 Da
  • Monoisotopic mass418.138489 Da
  • ChemSpider ID2201875

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

5H-Thieno[2,3-c]pyran-3-carboxylic acid, 4,7-dihydro-5-(1-methylethyl)-2-[[[(2-methylphenyl)amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
5-Isopropyl-2-{[(2-méthylphényl)carbamothioyl]amino}-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-isopropyl-2-{[(2-methylphenyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-isopropyl-2-{[(2-methylphenyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylat [German] [ACD/IUPAC Name]
380559-47-7 [RN]
5-Isopropyl-2-(3-o-tolyl-thioureido)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester
ethyl 2-[(2-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
ethyl 2-{[(2-methylphenyl)carbamothioyl]amino}-5-(propan-2-yl)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
ethyl 5-(methylethyl)-2-({[(2-methylphenyl)amino]thioxomethyl}amino)-4,5-dihydro-7H-thiopheno[2,3-c]pyran-3-carboxylate
ethyl 5-isopropyl-2-({[(2-methylphenyl)amino]carbonothioyl}amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41342270 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.6±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 119.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10257.22
    ACD/KOC (pH 5.5): 25863.30
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10253.91
    ACD/KOC (pH 7.4): 25854.96
    Polar Surface Area: 120 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 327.9±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  0.052
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2018  (months      )
   Biowin4 (Primary Survey Model) :   3.5314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0859
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0389
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.2683 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1989
      Log Koc:  3.299 

 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 = 3.497 (BCF = 3139)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.3E+008  hours   (1.375E+007 days)
    Half-Life from Model Lake :   3.6E+009  hours   (1.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.00199         1.12         1000       
   Water     4.42            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.4            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


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