ChemSpider 2D Image | N-(Adamantan-2-yl)-3-iodobenzamide | C17H20INO

N-(Adamantan-2-yl)-3-iodobenzamide

  • Molecular FormulaC17H20INO
  • Average mass381.251 Da
  • Monoisotopic mass381.058960 Da
  • ChemSpider ID1698729

More details:






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

Benzamide, 3-iodo-N-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
N-(Adamantan-2-yl)-3-iodbenzamid [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-3-iodobenzamide [ACD/IUPAC Name]
N-(Adamantan-2-yl)-3-iodobenzamide [French] [ACD/IUPAC Name]
3-iodo-N-(tricyclo[3.3.1.13,7]dec-2-yl)benzamide
425614-80-8 [RN]
N-(2-adamantyl)-3-iodobenzamide
N-2-adamantyl-3-iodobenzamide
N-Adamantan-2-yl-3-iodo-benzamide

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

BIM-0002968.P001 [DBID]
CBMicro_003180 [DBID]
ZINC02962834 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 480.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±24.0 °C
    Index of Refraction: 1.651
    Molar Refractivity: 88.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2024.03
    ACD/KOC (pH 5.5): 8094.43
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2024.03
    ACD/KOC (pH 7.4): 8094.43
    Polar Surface Area: 29 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 241.3±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) =  5.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.8E-009  (Modified Grain method)
        Subcooled liquid VP: 2.84E-007 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):  0.09731
           log Kow used: 5.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.11079 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.475E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.40  (KowWin est)
      Log Kaw used:  -7.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.695
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0176
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2575  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3760  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4858
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5163
     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):  3.79E-005 Pa (2.84E-007 mm Hg)
      Log Koa (Koawin est  ): 12.695
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0792 
           Octanol/air (Koa) model:  1.22 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.741 
           Mackay model           :  0.864 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.6263 E-12 cm3/molecule-sec
          Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.239 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5649
          Log Koc:  3.752 
    
     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 = 3.460 (BCF = 2882)
           log Kow used: 5.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.219E+005  hours   (3.841E+004 days)
        Half-Life from Model Lake : 1.006E+007  hours   (4.191E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.88  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.15  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       0.0255          6.48         1000       
       Water     6.33            900          1000       
       Soil      60.3            1.8e+003     1000       
       Sediment  33.3            8.1e+003     0          
         Persistence Time: 2.44e+003 hr
    
    
    
    
                        

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