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Search term: MF = 'C_{24}H_{37}N_{5}OS'
ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-2-{[4-cyclopropyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C24H37N5OS

N-[1-(Adamantan-1-yl)ethyl]-2-{[4-cyclopropyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC24H37N5OS
  • Average mass443.648 Da
  • Monoisotopic mass443.271881 Da
  • ChemSpider ID11758046

More details:

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

Acetamide, 2-[[4-cyclopropyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-2-{[4-cyclopropyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-2-{[4-cyclopropyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-2-{[4-cyclopropyl-5-(1-pipéridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.766
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 664.73
ACD/KOC (pH 5.5): 3504.35
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 764.18
ACD/KOC (pH 7.4): 4028.63
Polar Surface Area: 88 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 299.6±7.0 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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.002014
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3573
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1929
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7627
 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):  2.09E-008 Pa (1.57E-010 mm Hg)
  Log Koa (Koawin est  ): 19.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  143 
       Octanol/air (Koa) model:  6.4E+006 
   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 =  66.0455 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.943 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    :  4.879E+006
      Log Koc:  6.688 

 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 = 4.628 (BCF = 4.245e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+011  hours   (6.579E+009 days)
    Half-Life from Model Lake : 1.723E+012  hours   (7.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       7.02e-005       3.89         1000       
   Water     0.674           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.6            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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