ChemSpider 2D Image | 1-Cyclohexyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide | C15H22N4O3S

1-Cyclohexyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC15H22N4O3S
  • Average mass338.425 Da
  • Monoisotopic mass338.141266 Da
  • ChemSpider ID2259310

More details:

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

1-Cyclohexyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-Cyclohexyl-N-[5-(méthoxyméthyl)-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-cyclohexyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo- [ACD/Index Name]
(1-cyclohexyl-5-oxopyrrolidin-3-yl)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]carboxamide
1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid (5-methoxymethyl-[1,3,4]thiadiazol-2-yl)-amide
1-cyclohexyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
827621-49-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL407242/
MFCD06633909

    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: 1.617
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.03
    ACD/KOC (pH 5.5): 94.35
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 3.99
    ACD/KOC (pH 7.4): 93.47
    Polar Surface Area: 113 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 250.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  202
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8831e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.188E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -14.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6594
   Biowin2 (Non-Linear Model)     :   0.5390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0677
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4050
 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):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 15.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  411 
   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 =  57.0994 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.248 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.779E+013  hours   (1.575E+012 days)
    Half-Life from Model Lake : 4.123E+014  hours   (1.718E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.24e-006       4.5          1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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