ChemSpider 2D Image | N-(Adamantan-1-yl)-2-{[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetamide | C25H27N3O2S

N-(Adamantan-1-yl)-2-{[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetamide

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID2406912

More details:

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

Acetamide, 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]thio]-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-{[3-cyan-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-{[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-{[3-cyano-6-(4-méthoxyphényl)-2-pyridinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-{[3-cyano-6-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetamide
2-{[3-cyano-6-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}-N-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide
488718-60-1 [RN]
AC1MKC3F
AGN-PC-0KPX19
AKOS003682505
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13616403 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 657.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.2±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 121.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1983.99
    ACD/KOC (pH 5.5): 7979.49
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1983.99
    ACD/KOC (pH 7.4): 7979.49
    Polar Surface Area: 100 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 333.6±5.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  0.08332
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6200  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4748
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 19.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  2.89E+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 =  45.3707 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.829 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    :  4.258E+005
      Log Koc:  5.629 

 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 = 2.989 (BCF = 973.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.524E+012  hours   (3.968E+011 days)
    Half-Life from Model Lake : 1.039E+014  hours   (4.329E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       2.24e-005       5.66         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.01e+003 hr

    Click to predict properties on the Chemicalize site


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