ChemSpider 2D Image | N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C21H31NO2

N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC21H31NO2
  • Average mass329.476 Da
  • Monoisotopic mass329.235474 Da
  • ChemSpider ID2681034

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-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)éthyl]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
MFCD03758773
N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-(4-tert-butylphenoxy)acetamide
N-(bicyclo[2.2.1]hept-2-ylethyl)-2-[4-(tert-butyl)phenoxy]acetamide
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-(4-tert-butylphenoxy)acetamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 498.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.6±26.8 °C
Index of Refraction: 1.529
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2176.19
ACD/KOC (pH 5.5): 8525.50
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2176.19
ACD/KOC (pH 7.4): 8525.50
Polar Surface Area: 38 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 314.8±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-009  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.06062
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -6.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7488
   Biowin2 (Non-Linear Model)     :   0.8244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1466  (months      )
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2709
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0896
 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):  5.88E-005 Pa (4.41E-007 mm Hg)
  Log Koa (Koawin est  ): 12.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5829 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.166E+005
      Log Koc:  5.067 

 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 = 3.928 (BCF = 8466)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.92E+005  hours   (1.217E+004 days)
    Half-Life from Model Lake : 3.185E+006  hours   (1.327E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0195          4.7          1000       
   Water     2.59            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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