ChemSpider 2D Image | Methyl 4-ethyl-5-methyl-2-({[4-(1-piperidinylcarbonyl)phenyl]carbamothioyl}amino)-3-thiophenecarboxylate | C22H27N3O3S2

Methyl 4-ethyl-5-methyl-2-({[4-(1-piperidinylcarbonyl)phenyl]carbamothioyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID1652237

More details:

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

3-Thiophenecarboxylic acid, 4-ethyl-5-methyl-2-[[[[4-(1-piperidinylcarbonyl)phenyl]amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
4-Éthyl-5-méthyl-2-({[4-(1-pipéridinylcarbonyl)phényl]carbamothioyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-ethyl-5-methyl-2-({[4-(1-piperidinylcarbonyl)phenyl]carbamothioyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-ethyl-5-methyl-2-({[4-(1-piperidinylcarbonyl)phenyl]carbamothioyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Ethyl-5-methyl-2-{3-[4-(piperidine-1-carbonyl)-phenyl]-thioureido}-thiophene-3-carboxylic acid methyl ester
methyl 4-ethyl-5-methyl-2-({[4-(piperidin-1-ylcarbonyl)phenyl]carbamothioyl}amino)thiophene-3-carboxylate
METHYL 4-ETHYL-5-METHYL-2-({[4-(PIPERIDINE-1-CARBONYL)PHENYL]CARBAMOTHIOYL}AMINO)THIOPHENE-3-CARBOXYLATE
methyl 4-ethyl-5-methyl-2-[({[4-(1-piperidinylcarbonyl)phenyl]amino}carbonothioyl)amino]-3-thiophenecarboxylate
methyl 4-ethyl-5-methyl-2-[({[4-(piperidylcarbonyl)phenyl]amino}thioxomethyl)amino]thiophene-3-carboxylate
MFCD04227409

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

ZINC02857996 [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: 612.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2151.49
ACD/KOC (pH 5.5): 8456.11
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2151.29
ACD/KOC (pH 7.4): 8455.35
Polar Surface Area: 131 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 339.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.2063
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -13.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2392
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0965  (months      )
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1016
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7623
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  3.83E+005 
   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 = 230.1143 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  4638
      Log Koc:  3.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.804 (BCF = 637.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+012  hours   (9.262E+010 days)
    Half-Life from Model Lake : 2.425E+013  hours   (1.01E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       2.39e-005       1.12         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.39            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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