ChemSpider 2D Image | Isopropyl 5-carbamoyl-4-methyl-2-[({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetyl)amino]-3-thiophenecarboxylate | C25H32N4O4S

Isopropyl 5-carbamoyl-4-methyl-2-[({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID12807664
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-4-methyl-2-[[2-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]acetyl]amino]-, 1-methylethyl ester [ACD/Index Name]
5-Carbamoyl-4-méthyl-2-[(2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}acétyl)amino]-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 5-carbamoyl-4-methyl-2-[({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 5-carbamoyl-4-methyl-2-[({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetyl)amino]thiophene-3-carboxylate
Isopropyl-5-carbamoyl-4-methyl-2-[({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Carbamoyl-4-methyl-2-{2-[4-(3-phenyl-allyl)-piperazin-1-yl]-acetylamino}-thiophene-3-carboxylic acid isopropyl ester
isopropyl 5-(aminocarbonyl)-4-methyl-2-({[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate
ISOPROPYL 5-CARBAMOYL-4-METHYL-2-(2-{4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZIN-1-YL}ACETAMIDO)THIOPHENE-3-CARBOXYLATE
MFCD05147972
PROPAN-2-YL 5-CARBAMOYL-4-METHYL-2-(2-{4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZIN-1-YL}ACETAMIDO)THIOPHENE-3-CARBOXYLATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 647.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.6±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 137.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 9.28
ACD/KOC (pH 5.5): 71.00
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 162.26
ACD/KOC (pH 7.4): 1241.62
Polar Surface Area: 133 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 389.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-017  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  5.177
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3124.5 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 :   4.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -18.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0795
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8084
 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):  1.64E-011 Pa (1.23E-013 mm Hg)
  Log Koa (Koawin est  ): 21.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+005 
       Octanol/air (Koa) model:  5.42E+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 = 282.3293 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 289.9293 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.277 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.562 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.607E+004
      Log Koc:  4.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.319 (BCF = 20.85)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+017  hours   (1.162E+016 days)
    Half-Life from Model Lake : 3.043E+018  hours   (1.268E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.1e-007        0.742        1000       
   Water     10.5            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  0.121           3.89e+004    0          
     Persistence Time: 5.17e+003 hr




                    

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