ChemSpider 2D Image | Ethyl 5-carbamoyl-2-({[4-(2-chlorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate | C22H27ClN4O4S

Ethyl 5-carbamoyl-2-({[4-(2-chlorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H27ClN4O4S
  • Average mass478.992 Da
  • Monoisotopic mass478.144165 Da
  • ChemSpider ID12806451

More details:

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-2-[[2-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-Carbamoyl-2-({2-[4-(2-chlorobenzyl)-1-pipérazinyl]acétyl}amino)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-carbamoyl-2-({[4-(2-chlorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-carbamoyl-2-({[4-(2-chlorbenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Carbamoyl-2-{2-[4-(2-chloro-benzyl)-piperazin-1-yl]-acetylamino}-4-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 5-(aminocarbonyl)-2-({[4-(2-chlorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate
ethyl 5-carbamoyl-2-({[4-(2-chlorobenzyl)piperazin-1-yl]acetyl}amino)-4-methylthiophene-3-carboxylate
ethyl 5-carbamoyl-2-(2-(4-(2-chlorobenzyl)piperazin-1-yl)acetamido)-4-methylthiophene-3-carboxylate
ETHYL 5-CARBAMOYL-2-(2-{4-[(2-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}ACETAMIDO)-4-METHYLTHIOPHENE-3-CARBOXYLATE
MFCD06195296

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.8±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 126.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 19.82
    ACD/KOC (pH 5.5): 193.84
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 83.46
    ACD/KOC (pH 7.4): 816.26
    Polar Surface Area: 133 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 356.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-016  (Modified Grain method)
    Subcooled liquid VP: 2.7E-013 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):  16.27
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6915.2 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 :   3.54E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.290E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -18.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5757
   Biowin2 (Non-Linear Model)     :   0.4464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9483
 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):  3.6E-011 Pa (2.7E-013 mm Hg)
  Log Koa (Koawin est  ): 20.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+004 
       Octanol/air (Koa) model:  2.04E+008 
   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 = 205.5423 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  8196
      Log Koc:  3.914 

 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 = 0.903 (BCF = 7.998)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.62E+017  hours   (1.508E+016 days)
    Half-Life from Model Lake : 3.949E+018  hours   (1.645E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.13e-007       1.25         1000       
   Water     21.2            4.32e+003    1000       
   Soil      78.7            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement