ChemSpider 2D Image | Propyl {1-[(cyclohexylcarbonyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate | C17H27N3O4S

Propyl {1-[(cyclohexylcarbonyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate

  • Molecular FormulaC17H27N3O4S
  • Average mass369.479 Da
  • Monoisotopic mass369.172241 Da
  • ChemSpider ID3965736

More details:

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

{1-[(Cyclohexylcarbonyl)carbamothioyl]-3-oxo-2-pipérazinyl}acétate de propyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[[(cyclohexylcarbonyl)amino]thioxomethyl]-3-oxo-, propyl ester [ACD/Index Name]
Propyl {1-[(cyclohexylcarbonyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate [ACD/IUPAC Name]
Propyl-{1-[(cyclohexylcarbonyl)carbamothioyl]-3-oxo-2-piperazinyl}acetat [German] [ACD/IUPAC Name]
[1-(Cyclohexanecarbonyl-aminocarbothioyl)-3-oxo-piperazin-2-yl]-acetic acid propyl ester
1043485-00-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD05871402
propyl (1-{[(cyclohexylcarbonyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate
propyl (1-{[(cyclohexylcarbonyl)amino]carbonothioyl}-3-oxopiperazin-2-yl)acetate
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    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: 1.543
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.88
    ACD/KOC (pH 5.5): 54.75
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 54.67
    Polar Surface Area: 120 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 304.7±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  101.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  397.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3763
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3602  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6482
   Biowin6 (MITI Non-Linear Model):   0.4177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4585
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 13.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  4.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7226 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409.9
      Log Koc:  2.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.804 (BCF = 6.367)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.702E+009  hours   (4.042E+008 days)
    Half-Life from Model Lake : 1.058E+011  hours   (4.41E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0111          1.99         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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