ChemSpider 2D Image | Ethyl 5-carbamoyl-2-({N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-4-methyl-3-thiophenecarboxylate | C18H25N5O4S

Ethyl 5-carbamoyl-2-({N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC18H25N5O4S
  • Average mass407.487 Da
  • Monoisotopic mass407.162720 Da
  • ChemSpider ID12601184

More details:

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-2-[[2-[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamino]acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-Carbamoyl-2-({N-[(1,5-diméthyl-1H-pyrazol-4-yl)méthyl]-N-méthylglycyl}amino)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-carbamoyl-2-({N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-carbamoyl-2-({N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
1006226-78-3 [RN]
5-Carbamoyl-2-{2-[(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-methyl-amino]-acetylamino}-4-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 5-(aminocarbonyl)-2-({N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-4-methyl-3-thiophenecarboxylate
ethyl 5-carbamoyl-2-({N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-4-methylthiophene-3-carboxylate
ethyl 5-carbamoyl-2-(2-(((1,5-dimethyl-1H-pyrazol-4-yl)methyl)(methyl)amino)acetamido)-4-methylthiophene-3-carboxylate
MFCD06052137

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 560.5±50.0 °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: 292.8±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 58.20
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.30
    ACD/KOC (pH 7.4): 170.52
    Polar Surface Area: 148 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 301.5±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 9.66E-012 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):  756.6
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -16.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0521
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9260  (months      )
   Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1475
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2357
 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):  1.29E-009 Pa (9.66E-012 mm Hg)
  Log Koa (Koawin est  ): 17.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  1.03E+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 = 206.3305 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  151.6
      Log Koc:  2.181 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+015  hours   (1.851E+014 days)
    Half-Life from Model Lake : 4.847E+016  hours   (2.02E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.28e-007       1.24         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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