ChemSpider 2D Image | N-Cyclopentyl-4-(4-hydroxyphenyl)-1-piperazinecarbothioamide | C16H23N3OS

N-Cyclopentyl-4-(4-hydroxyphenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID1256170

More details:






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

1-Piperazinecarbothioamide, N-cyclopentyl-4-(4-hydroxyphenyl)- [ACD/Index Name]
N-Cyclopentyl-4-(4-hydroxyphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-4-(4-hydroxyphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Cyclopentyl-4-(4-hydroxyphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(4-Hydroxy-phenyl)-piperazine-1-carbothioic acid cyclopentylamide
MFCD04058550
N-cyclopentyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

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

ZINC01459884 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 491.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 251.3±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 13.94
ACD/KOC (pH 5.5): 222.19
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.59
ACD/KOC (pH 7.4): 248.46
Polar Surface Area: 71 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 239.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  856.8
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.5121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0283
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.8555 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.207 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  727.4
      Log Koc:  2.862 

 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 = 1.223 (BCF = 16.7)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.316E+009  hours   (2.632E+008 days)
    Half-Life from Model Lake :  6.89E+010  hours   (2.871E+009 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       9.99e-006       0.874        1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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