ChemSpider 2D Image | 1-Cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinecarboxamide | C16H24N4O2S

1-Cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinecarboxamide

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID3493572

More details:

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

1-Cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-Cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-Cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
(1-cyclohexyl-5-oxopyrrolidin-3-yl)-N-(5-propyl(1,3,4-thiadiazol-2-yl))carboxamide
1-cyclohexyl-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid (5-propyl-[1,3,4]thiadiazol-2-yl)-amide
881951-59-3 [RN]
MFCD07067903

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.20
    ACD/KOC (pH 5.5): 370.24
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.04
    ACD/KOC (pH 7.4): 368.04
    Polar Surface Area: 103 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 260.2±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-012  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  136.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2888.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0623
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2362
 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):  6.31E-008 Pa (4.73E-010 mm Hg)
  Log Koa (Koawin est  ): 14.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.6 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0374 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.420 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    :  178.5
      Log Koc:  2.252 

 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 = 0.868 (BCF = 7.378)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+011  hours   (1.043E+010 days)
    Half-Life from Model Lake : 2.731E+012  hours   (1.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000125        4.84         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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