ChemSpider 2D Image | N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-1-adamantanecarboxamide | C23H29N3O2S

N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-1-adamantanecarboxamide

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID2394098

More details:

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

N-[3-Cyan-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[3-Cyano-4-méthyl-5-(1-pipéridinylcarbonyl)-2-thiényl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[3-cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]- [ACD/Index Name]
335408-89-4 [RN]
AC1MJQUI
Adamantane-1-carboxylic acid [3-cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-amide
AGN-PC-0KPS1Y
CHEMBL1312536
CWSOFEAEACJNPX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40701509 [DBID]
BAS 02497366 [DBID]
MLS000526646 [DBID]
SMR000117120 [DBID]
ZINC05007089 [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: 653.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.8±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 112.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 562.78
    ACD/KOC (pH 5.5): 3238.15
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 562.78
    ACD/KOC (pH 7.4): 3238.14
    Polar Surface Area: 101 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 317.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  0.1293
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.989E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1496
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8119  (months      )
   Biowin4 (Primary Survey Model) :   3.3776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2075
 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):  7.37E-009 Pa (5.53E-011 mm Hg)
  Log Koa (Koawin est  ): 16.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  407 
       Octanol/air (Koa) model:  2.54E+003 
   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 =  62.8428 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 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    :  2.003E+004
      Log Koc:  4.302 

 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 = 2.940 (BCF = 871.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.353E+009  hours   (3.897E+008 days)
    Half-Life from Model Lake :  1.02E+011  hours   (4.251E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0128          4.08         1000       
   Water     7.57            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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