ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-1-adamantanecarboxamide | C18H22ClNO

N-(3-Chloro-2-methylphenyl)-1-adamantanecarboxamide

  • Molecular FormulaC18H22ClNO
  • Average mass303.826 Da
  • Monoisotopic mass303.138977 Da
  • ChemSpider ID2116583

More details:

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

N-(3-Chlor-2-methylphenyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(3-chloro-2-methylphenyl)- [ACD/Index Name]
Adamantane-1-carboxylic acid (3-chloro-2-methyl-phenyl)-amide
adamantanyl-N-(3-chloro-2-methylphenyl)carboxamide
N-(3-chloro-2-methylphenyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(3-chloro-2-methylphenyl)-

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

CBDivE_012997 [DBID]
ZINC04990851 [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: 455.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.3±25.4 °C
    Index of Refraction: 1.629
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4066.55
    ACD/KOC (pH 5.5): 13337.57
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4066.58
    ACD/KOC (pH 7.4): 13337.67
    Polar Surface Area: 29 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 241.0±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.65E-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):  0.9371
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5014
   Biowin2 (Non-Linear Model)     :   0.1448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9800  (months      )
   Biowin4 (Primary Survey Model) :   3.2275  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2305
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7281
 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):  0.000129 Pa (9.65E-007 mm Hg)
  Log Koa (Koawin est  ): 11.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.0684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3539 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.409E+004
      Log Koc:  4.382 

 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 = 2.992 (BCF = 982.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+005  hours   (7676 days)
    Half-Life from Model Lake :  2.01E+006  hours   (8.374E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0343          6.52         1000       
   Water     7.69            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  15.1            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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