ChemSpider 2D Image | N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)acetamide | C18H24ClNO2

N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)acetamide

  • Molecular FormulaC18H24ClNO2
  • Average mass321.842 Da
  • Monoisotopic mass321.149567 Da
  • ChemSpider ID2205042

More details:

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

Acetamide, N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-(4-chloro-2-methylphenoxy)- [ACD/Index Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-(4-chlor-2-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)éthyl]-2-(4-chloro-2-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
MFCD03363201
N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-(4-chloro-2-methylphenoxy)acetamide
N-(bicyclo[2.2.1]hept-2-ylethyl)-2-(4-chloro-2-methylphenoxy)acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±25.9 °C
Index of Refraction: 1.553
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1010.94
ACD/KOC (pH 5.5): 4924.74
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1010.94
ACD/KOC (pH 7.4): 4924.74
Polar Surface Area: 38 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 276.4±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  0.276
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0941  (months      )
   Biowin4 (Primary Survey Model) :   3.4321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1952
 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):  7.61E-005 Pa (5.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1160 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.377E+004
      Log Koc:  4.641 

 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 = 3.375 (BCF = 2372)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.134E+005  hours   (3.806E+004 days)
    Half-Life from Model Lake : 9.964E+006  hours   (4.152E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.0105          7.11         1000       
   Water     5.11            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

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