ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide | C19H24ClNO2

2-(Adamantan-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide

  • Molecular FormulaC19H24ClNO2
  • Average mass333.852 Da
  • Monoisotopic mass333.149567 Da
  • ChemSpider ID2232565

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

2-(Adamantan-1-yl)-N-(5-chlor-2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(5-chloro-2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
2-Adamantan-1-yl-N-(5-chloro-2-methoxy-phenyl)-acetamide
708994-43-8 [RN]
AC1MGEO2
AGN-PC-0KN2CJ
AKOS000431493
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05064698 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.3±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: 243.1±24.6 °C
    Index of Refraction: 1.603
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4485.46
    ACD/KOC (pH 5.5): 14307.19
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4485.54
    ACD/KOC (pH 7.4): 14307.44
    Polar Surface Area: 38 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 268.7±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.593
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -7.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5643
   Biowin2 (Non-Linear Model)     :   0.3702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9303  (months      )
   Biowin4 (Primary Survey Model) :   3.3298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2319
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5552 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+004
      Log Koc:  4.267 

 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 = 3.011 (BCF = 1026)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.715E+006  hours   (1.131E+005 days)
    Half-Life from Model Lake : 2.962E+007  hours   (1.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00848         8.99         1000       
   Water     6.95            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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