ChemSpider 2D Image | N-{4-[(4-Cycloheptyl-1-piperazinyl)sulfonyl]phenyl}acetamide | C19H29N3O3S

N-{4-[(4-Cycloheptyl-1-piperazinyl)sulfonyl]phenyl}acetamide

  • Molecular FormulaC19H29N3O3S
  • Average mass379.517 Da
  • Monoisotopic mass379.192963 Da
  • ChemSpider ID977178

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

Acetamide, N-[4-[(4-cycloheptyl-1-piperazinyl)sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Cycloheptyl-1-piperazinyl)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Cycloheptyl-1-piperazinyl)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Cycloheptyl-1-pipérazinyl)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]
428847-42-1 [RN]
53850-34-3 [RN]
N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide
N-[4-(4-CYCLOHEPTYLPIPERAZIN-1-YLSULFONYL)PHENYL]ACETAMIDE
N-[4-(4-cycloheptylpiperazine-1-sulfonyl)phenyl]acetamide
N-[4-(4-Cycloheptyl-piperazine-1-sulfonyl)-phenyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03153203 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.588
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 5.43
    ACD/KOC (pH 5.5): 46.86
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 103.44
    ACD/KOC (pH 7.4): 892.77
    Polar Surface Area: 78 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 306.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-012  (Modified Grain method)
    Subcooled liquid VP: 9.25E-010 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):  7.583
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5718
   Biowin2 (Non-Linear Model)     :   0.1287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0515  (months      )
   Biowin4 (Primary Survey Model) :   3.2176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1321
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4286
 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):  1.23E-007 Pa (9.25E-010 mm Hg)
  Log Koa (Koawin est  ): 16.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.3 
       Octanol/air (Koa) model:  5.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2667 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2779
      Log Koc:  3.444 

 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 = 1.764 (BCF = 58.04)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+011  hours   (2.916E+010 days)
    Half-Life from Model Lake : 7.634E+012  hours   (3.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.24e-005       1.74         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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