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Search term: WIIGDIAMDGDDNP (Found by InChIKey (skeleton match))
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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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