ChemSpider 2D Image | N-[3-Cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[4-(diethylsulfamoyl)-1-piperazinyl]acetamide | C22H32N6O4S

N-[3-Cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[4-(diethylsulfamoyl)-1-piperazinyl]acetamide

  • Molecular FormulaC22H32N6O4S
  • Average mass476.592 Da
  • Monoisotopic mass476.220581 Da
  • ChemSpider ID11776600

More details:

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

1-Piperazineacetamide, N-[3-cyano-1-(2-furanylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-4-[(diethylamino)sulfonyl]- [ACD/Index Name]
N-[3-Cyan-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[4-(diethylsulfamoyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-[3-Cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[4-(diethylsulfamoyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-[3-Cyano-1-(2-furylméthyl)-4,5-diméthyl-1H-pyrrol-2-yl]-2-[4-(diéthylsulfamoyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.5±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.61
ACD/KOC (pH 5.5): 234.01
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.32
ACD/KOC (pH 7.4): 245.43
Polar Surface Area: 123 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 366.1±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  4.02
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  803.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.730E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9419
   Biowin2 (Non-Linear Model)     :   0.9247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6049  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3124
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4050
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 20.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  8.79E+007 
   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 = 334.1637 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.046 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.991E+004
      Log Koc:  4.903 

 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 = 1.225 (BCF = 16.8)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+016  hours   (2.466E+015 days)
    Half-Life from Model Lake : 6.455E+017  hours   (2.69E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       7.83e-008       0.768        1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.71e+003 hr

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