ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(4-iodophenyl)isonicotinamide | C22H23IN2O

2-(Adamantan-1-yl)-N-(4-iodophenyl)isonicotinamide

  • Molecular FormulaC22H23IN2O
  • Average mass458.335 Da
  • Monoisotopic mass458.085510 Da
  • ChemSpider ID3918812

More details:

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

2-(Adamantan-1-yl)-N-(4-iodophenyl)isonicotinamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-iodophényl)isonicotinamide [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-iodphenyl)isonicotinamid [German] [ACD/IUPAC Name]
4-Pyridinecarboxamide, N-(4-iodophenyl)-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 494.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.7±27.3 °C
Index of Refraction: 1.693
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5945.23
ACD/KOC (pH 5.5): 17465.05
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5990.91
ACD/KOC (pH 7.4): 17599.24
Polar Surface Area: 42 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 292.6±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  0.005577
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -10.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3576
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6615
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6947
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  2.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8146 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.202E+005
      Log Koc:  5.343 

 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 = 4.145 (BCF = 1.398e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+009  hours   (1.163E+008 days)
    Half-Life from Model Lake : 3.045E+010  hours   (1.269E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.000337        10.8         1000       
   Water     0.932           4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  42              3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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