ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(4-{[2-(1,2,3-thiadiazol-4-ylcarbonyl)hydrazino]carbonyl}-1,3-thiazol-2-yl)-1-piperidinecarboxamide | C21H27N7O3S2

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(4-{[2-(1,2,3-thiadiazol-4-ylcarbonyl)hydrazino]carbonyl}-1,3-thiazol-2-yl)-1-piperidinecarboxamide

  • Molecular FormulaC21H27N7O3S2
  • Average mass489.614 Da
  • Monoisotopic mass489.161682 Da
  • ChemSpider ID3074054

More details:






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

1,2,3-Thiadiazole-4-carboxylic acid, 2-[[2-[1-[[[2-(1-cyclohexen-1-yl)ethyl]amino]carbonyl]-4-piperidinyl]-4-thiazolyl]carbonyl]hydrazide [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(4-{[2-(1,2,3-thiadiazol-4-ylcarbonyl)hydrazino]carbonyl}-1,3-thiazol-2-yl)-1-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(4-{[2-(1,2,3-thiadiazol-4-ylcarbonyl)hydrazino]carbonyl}-1,3-thiazol-2-yl)-1-piperidinecarboxamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-(4-{[2-(1,2,3-thiadiazol-4-ylcarbonyl)hydrazino]carbonyl}-1,3-thiazol-2-yl)-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 288.84
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 12.35
ACD/KOC (pH 7.4): 184.80
Polar Surface Area: 186 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 359.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  811.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-020  (Modified Grain method)
    Subcooled liquid VP: 1.61E-016 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):  1.692
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7586.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -24.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5691
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0423  (months      )
   Biowin4 (Primary Survey Model) :   3.0728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4178
 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):  2.15E-014 Pa (1.61E-016 mm Hg)
  Log Koa (Koawin est  ): 28.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+008 
       Octanol/air (Koa) model:  3.13E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4124 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.332E+004
      Log Koc:  4.523 

 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 = 1.728 (BCF = 53.49)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.78E+023  hours   (1.992E+022 days)
    Half-Life from Model Lake : 5.215E+024  hours   (2.173E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.37e-010       0.485        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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