ChemSpider 2D Image | N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide | C14H23N3OS

N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide

  • Molecular FormulaC14H23N3OS
  • Average mass281.417 Da
  • Monoisotopic mass281.156189 Da
  • ChemSpider ID740089

More details:

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

Butanamide, N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3,3-dimethyl- [ACD/Index Name]
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamid [German] [ACD/IUPAC Name]
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide [ACD/IUPAC Name]
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-3,3-diméthylbutanamide [French] [ACD/IUPAC Name]
510763-39-0 [RN]
MFCD03724670
N-(5-cyclohexyl(1,3,4-thiadiazol-2-yl))-3,3-dimethylbutanamide
N-(5-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-3,3-dimethyl-butyramide

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

BAS 05277507 [DBID]
ZINC00380311 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.560
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 322.96
    ACD/KOC (pH 5.5): 2175.79
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.83
    ACD/KOC (pH 7.4): 2174.95
    Polar Surface Area: 83 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 245.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-009  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  7.066
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.6359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2361  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2087
   Biowin6 (MITI Non-Linear Model):   0.0846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9602
 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):  4.03E-005 Pa (3.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0745 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.729 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0637 E-12 cm3/molecule-sec
      Half-Life =     0.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  665.3
      Log Koc:  2.823 

 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 = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.848E+007  hours   (3.687E+006 days)
    Half-Life from Model Lake : 9.653E+008  hours   (4.022E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000248        21.3         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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