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

Methyl 5-carbamoyl-4-methyl-2-({N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]glycyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC18H25N5O4S
  • Average mass407.487 Da
  • Monoisotopic mass407.162720 Da
  • ChemSpider ID12601185

More details:

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-4-methyl-2-[[2-[methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino]acetyl]amino]-, methyl ester [ACD/Index Name]
5-Carbamoyl-4-méthyl-2-({N-méthyl-N-[(1,3,5-triméthyl-1H-pyrazol-4-yl)méthyl]glycyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-carbamoyl-4-methyl-2-({N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]glycyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-carbamoyl-4-methyl-2-({N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]glycyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Carbamoyl-4-methyl-2-{2-[methyl-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-amino]-acetylamino}-thiophene-3-carboxylic acid methyl ester
methyl 5-(aminocarbonyl)-4-methyl-2-({N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]glycyl}amino)-3-thiophenecarboxylate
methyl 5-carbamoyl-4-methyl-2-({N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]glycyl}amino)thiophene-3-carboxylate
MFCD06052347

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.9±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 107.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 61.02
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.85
ACD/KOC (pH 7.4): 190.33
Polar Surface Area: 148 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 300.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.03  (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):  677.4
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53069 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 :   2.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -17.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1068
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8511  (months      )
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5380
 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  ): 17.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  1.39E+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 = 131.3015 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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    :  135.9
      Log Koc:  2.133 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.348E+015  hours   (2.228E+014 days)
    Half-Life from Model Lake : 5.834E+016  hours   (2.431E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       4.36e-007       1.96         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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