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Search term: MF = 'C_{19}H_{28}N_{4}OS'
ChemSpider 2D Image | 2-[4-(Cyclopentylcarbamothioyl)-1-piperazinyl]-N-(4-methylphenyl)acetamide | C19H28N4OS

2-[4-(Cyclopentylcarbamothioyl)-1-piperazinyl]-N-(4-methylphenyl)acetamide

  • Molecular FormulaC19H28N4OS
  • Average mass360.517 Da
  • Monoisotopic mass360.198395 Da
  • ChemSpider ID1486507

More details:

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

1-Piperazineacetamide, 4-[(cyclopentylamino)thioxomethyl]-N-(4-methylphenyl)- [ACD/Index Name]
2-[4-(Cyclopentylcarbamothioyl)-1-piperazinyl]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(Cyclopentylcarbamothioyl)-1-piperazinyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(Cyclopentylcarbamothioyl)-1-pipérazinyl]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Cyclopentylthiocarbamoyl-piperazin-1-yl)-N-p-tolyl-acetamide
2-[4-(cyclopentylcarbamothioyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
2-{4-[(cyclopentylamino)carbonothioyl]piperazin-1-yl}-N-(4-methylphenyl)acetamide
MFCD05656374

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: 1.630
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.42
ACD/KOC (pH 5.5): 464.59
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.58
ACD/KOC (pH 7.4): 466.61
Polar Surface Area: 80 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 295.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  46.73
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -13.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.8356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9644  (months      )
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1020
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0227
 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):  4.91E-007 Pa (3.68E-009 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.6943 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.436 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840.2
      Log Koc:  2.924 

 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 = 1.156 (BCF = 14.33)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.038E+011  hours   (3.766E+010 days)
    Half-Life from Model Lake :  9.86E+012  hours   (4.108E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       2.68e-006       0.915        1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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