ChemSpider 2D Image | Isopropyl 5-carbamoyl-4-methyl-2-({[4-(2-pyridinyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate | C21H27N5O4S

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

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID12792561

More details:






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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-4-methyl-2-[[2-[4-(2-pyridinyl)-1-piperazinyl]acetyl]amino]-, 1-methylethyl ester [ACD/Index Name]
5-Carbamoyl-4-méthyl-2-({2-[4-(2-pyridinyl)-1-pipérazinyl]acétyl}amino)-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 5-carbamoyl-4-methyl-2-({[4-(2-pyridinyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 5-carbamoyl-4-methyl-2-({[4-(pyridin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
Isopropyl-5-carbamoyl-4-methyl-2-({[4-(2-pyridinyl)-1-piperazinyl]acetyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
725221-07-8 [RN]
C21H27N5O4S
isopropyl 5-(aminocarbonyl)-4-methyl-2-({[4-(2-pyridinyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate
isopropyl 5-carbamoyl-4-methyl-2-(2-(4-(pyridin-2-yl)piperazin-1-yl)acetamido)thiophene-3-carboxylate
ISOPROPYL 5-CARBAMOYL-4-METHYL-2-{2-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]ACETAMIDO}THIOPHENE-3-CARBOXYLATE
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 56.09
Polar Surface Area: 146 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 340.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-016  (Modified Grain method)
    Subcooled liquid VP: 9.36E-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):  52.68
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1666e+005 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 :   2.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -20.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6195
   Biowin2 (Non-Linear Model)     :   0.6541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4478  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0667
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1690
 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):  1.25E-010 Pa (9.36E-013 mm Hg)
  Log Koa (Koawin est  ): 21.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+004 
       Octanol/air (Koa) model:  1.34E+009 
   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 = 177.2199 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 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    :  5646
      Log Koc:  3.752 

 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 = 0.634 (BCF = 4.307)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+018  hours   (2.137E+017 days)
    Half-Life from Model Lake : 5.594E+019  hours   (2.331E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.81e-009       1.45         1000       
   Water     31              4.32e+003    1000       
   Soil      68.9            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 2.41e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement