ChemSpider 2D Image | N-(5-Chloro-2-pyridinyl)-1-adamantanecarboxamide | C16H19ClN2O

N-(5-Chloro-2-pyridinyl)-1-adamantanecarboxamide

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID2124674

More details:






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

N-(5-Chlor-2-pyridinyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(5-Chloropyridin-2-yl)adamantane-1-carboxamide
N-(5-chloropyridin-2-yl)tricyclo[3.3.1.13,7]decane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(5-chloro-2-pyridinyl)- [ACD/Index Name]
(3r,5r,7r)-N-(5-chloropyridin-2-yl)adamantane-1-carboxamide
313267-57-1 [RN]
Adamantane-1-carboxylic acid (5-chloro-pyridin-2-yl)-amide
adamantanyl-N-(5-chloro(2-pyridyl))carboxamide

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

BAS 00463448 [DBID]
BIM-0021511.P001 [DBID]
CBMicro_021723 [DBID]
EU-0084094 [DBID]
ZINC04278947 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 477.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±24.6 °C
Index of Refraction: 1.643
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 626.29
ACD/KOC (pH 5.5): 3495.47
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.42
ACD/KOC (pH 7.4): 3496.23
Polar Surface Area: 42 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 218.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-006 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):  3.715
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2983
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8695  (months      )
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7152
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1985 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.427E+004
      Log Koc:  4.154 

 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 = 2.521 (BCF = 332.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+008  hours   (6.332E+006 days)
    Half-Life from Model Lake : 1.658E+009  hours   (6.908E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       5.4e-005        8.79         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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