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Search term: MF = 'C_{21}H_{28}N_{4}O_{2}S'
ChemSpider 2D Image | N-(Adamantan-1-yl)-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C21H28N4O2S

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

  • Molecular FormulaC21H28N4O2S
  • Average mass400.538 Da
  • Monoisotopic mass400.193298 Da
  • ChemSpider ID7802927

More details:

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

Acetamide, 2-[[5-(2-furanyl)-4-(1-methylethyl)-4H-1,2,4-triazol-3-yl]thio]-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
2-{[5-(furan-2-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide
N-(1-adamantyl)-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(adamantan-1-yl)-2-{[5-(furan-2-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(adamantan-1-yl)-2-{[5-(furan-2-yl)-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

ZINC08411792 [DBID]

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: 1.732
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 408.29
ACD/KOC (pH 5.5): 2573.52
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 408.30
ACD/KOC (pH 7.4): 2573.61
Polar Surface Area: 98 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 274.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-012  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  0.4289
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5831
   Biowin2 (Non-Linear Model)     :   0.1530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0477  (months      )
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2530
 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):  1.06E-007 Pa (7.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  4.13E+003 
   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 = 103.0052 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.495E+006
      Log Koc:  6.175 

 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 = 2.772 (BCF = 591)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+010  hours   (1.039E+009 days)
    Half-Life from Model Lake :  2.72E+011  hours   (1.133E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000369        2.49         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.76            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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