ChemSpider 2D Image | N-[4-Ethoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide | C22H30N6O4S

N-[4-Ethoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID10940983

More details:

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

1-Piperazineacetamide, N-[4-ethoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-4-(2-pyrimidinyl)- [ACD/Index Name]
N-[4-Ethoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-[4-Ethoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-[4-Éthoxy-3-(1-pyrrolidinylsulfonyl)phényl]-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-[4-ETHOXY-3-(PYRROLIDINE-1-SULFONYL)PHENYL]-2-[4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL]ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 10.87
ACD/KOC (pH 5.5): 175.66
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.79
ACD/KOC (pH 7.4): 239.07
Polar Surface Area: 116 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 355.9±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  8.881
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.281E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4531
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2638
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 18.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  8.59E+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 = 156.6008 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 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    :  1.408E+004
      Log Koc:  4.148 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.165 (BCF = 14.64)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.932E+014  hours   (2.888E+013 days)
    Half-Life from Model Lake : 7.562E+015  hours   (3.151E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       9.09e-006       1.64         1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.4e+003 hr

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