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Search term: 196811-66-2 (Found by approved synonym)
ChemSpider 2D Image | 4-(Tert-butoxycarbonyl)piperazine-1-thicarboxamide | C10H19N3O2S

4-(Tert-butoxycarbonyl)piperazine-1-thicarboxamide

  • Molecular FormulaC10H19N3O2S
  • Average mass245.342 Da
  • Monoisotopic mass245.119797 Da
  • ChemSpider ID13246657

More details:

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

196811-66-2 [RN]
1-Piperazinecarboxylic acid, 4-(aminothioxomethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-carbamothioyl-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-carbamothioyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(Tert-butoxycarbonyl)piperazine-1-thicarboxamide
4-Carbamothioyl-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD07787249 [MDL number]
tert-butyl 4-carbamothioylpiperazine-1-carboxylate
[196811-66-2] [RN]
1-Boc-4-carbamothioylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 354.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.3±30.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.98
    ACD/KOC (pH 5.5): 76.11
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 2.98
    ACD/KOC (pH 7.4): 76.11
    Polar Surface Area: 91 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 202.1±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000247 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):  7.253e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2235.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -9.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2132
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7848
 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):  0.0329 Pa (0.000247 mm Hg)
  Log Koa (Koawin est  ): 10.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-005 
       Octanol/air (Koa) model:  0.00971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00328 
       Mackay model           :  0.00723 
       Octanol/air (Koa) model:  0.437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8022 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): 0.00526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.8
      Log Koc:  1.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.397E+008  hours   (1.415E+007 days)
    Half-Life from Model Lake : 3.705E+009  hours   (1.544E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.66e-005       1.99         1000       
   Water     43.7            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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