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Search term: GSKLDEDSERFNPR-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-4-(4-fluorophenyl)-1-piperazinecarboxamide | C17H16Cl2FN3O

N-(3,4-Dichlorophenyl)-4-(4-fluorophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC17H16Cl2FN3O
  • Average mass368.233 Da
  • Monoisotopic mass367.065460 Da
  • ChemSpider ID1148776

More details:

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

1-Piperazinecarboxamide, N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-4-(4-fluorophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-4-(4-fluorophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-4-(4-fluorphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
314031-74-8 [RN]
N-(3,4-dichlorophenyl)[4-(4-fluorophenyl)piperazinyl]carboxamide
N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide

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

ZINC01221174 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 567.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.8±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 766.18
    ACD/KOC (pH 5.5): 4030.12
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 771.59
    ACD/KOC (pH 7.4): 4058.58
    Polar Surface Area: 36 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 259.5±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 8.98E-008 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):  0.5776
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.899E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8079
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7112  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3021
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1914
 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):  1.2E-005 Pa (8.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0174 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.592E+004
      Log Koc:  4.555 

 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 = 2.834 (BCF = 682.6)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+009  hours   (1.107E+008 days)
    Half-Life from Model Lake : 2.898E+010  hours   (1.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       9.43e-006       2.85         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.69e+003 hr

    Click to predict properties on the Chemicalize site


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