Found 16323 results

Search term: MF = 'C_{16}H_{20}N_{4}OS'
ChemSpider 2D Image | N,N-Dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinecarboxamide | C16H20N4OS

N,N-Dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinecarboxamide

  • Molecular FormulaC16H20N4OS
  • Average mass316.421 Da
  • Monoisotopic mass316.135773 Da
  • ChemSpider ID680353

More details:

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

1-Piperazinecarboxamide, N,N-dimethyl-4-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid dimethylamide
N,N-Dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N,N-Diméthyl-4-(4-phényl-1,3-thiazol-2-yl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N,N-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
309734-77-8 [RN]
MFCD02029615
N,N-dimethyl[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]carboxamide

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

BAS 04849735 [DBID]
ZINC00269678 [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: 512.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.6±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 13.86
    ACD/KOC (pH 5.5): 173.87
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.56
    ACD/KOC (pH 7.4): 445.96
    Polar Surface Area: 68 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 255.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-009  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  25.43
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1005.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -13.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.1292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2324
 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):  5.59E-005 Pa (4.19E-007 mm Hg)
  Log Koa (Koawin est  ): 16.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  2.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2756 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6929
      Log Koc:  3.841 

 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 = 1.633 (BCF = 42.94)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+012  hours   (1.378E+011 days)
    Half-Life from Model Lake : 3.607E+013  hours   (1.503E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       8.89e-009       6.22         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement