ChemSpider 2D Image | N-{4-[(Difluoromethyl)sulfanyl]phenyl}-2-[4-(2-furoyl)-1-piperazinyl]acetamide | C18H19F2N3O3S

N-{4-[(Difluoromethyl)sulfanyl]phenyl}-2-[4-(2-furoyl)-1-piperazinyl]acetamide

  • Molecular FormulaC18H19F2N3O3S
  • Average mass395.424 Da
  • Monoisotopic mass395.111511 Da
  • ChemSpider ID3538387

More details:

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

1-Piperazineacetamide, N-[4-[(difluoromethyl)thio]phenyl]-4-(2-furanylcarbonyl)- [ACD/Index Name]
N-{4-[(Difluormethyl)sulfanyl]phenyl}-2-[4-(2-furoyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-{4-[(Difluoromethyl)sulfanyl]phenyl}-2-[4-(2-furoyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-{4-[(Difluorométhyl)sulfanyl]phényl}-2-[4-(2-furoyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-{4-[(DIFLUOROMETHYL)SULFANYL]PHENYL}-2-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]ACETAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.32
ACD/KOC (pH 5.5): 441.83
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.60
ACD/KOC (pH 7.4): 457.81
Polar Surface Area: 91 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 282.9±5.0 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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-009 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):  405.7
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1903.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -13.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7743
   Biowin2 (Non-Linear Model)     :   0.6349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9621  (months      )
   Biowin4 (Primary Survey Model) :   3.4001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6624
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  72.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9819 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+004
      Log Koc:  4.131 

 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 = 0.117 (BCF = 1.309)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+012  hours   (5.133E+010 days)
    Half-Life from Model Lake : 1.344E+013  hours   (5.6E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.89e-006       3.13         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement