ChemSpider 2D Image | N-(4-Butylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide | C20H27NO3

N-(4-Butylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID2219918

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

2-Oxabicyclo[2.2.1]heptane-1-carboxamide, N-(4-butylphenyl)-4,7,7-trimethyl-3-oxo- [ACD/Index Name]
N-(4-Butylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N-(4-Butylphényl)-4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
618400-22-9 [RN]
AC1MH60P
AGN-PC-08W33T
AKOS002182337
AKOS016074854
IHPRBKCYVAPHAI-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41981298 [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: 516.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.4±28.2 °C
    Index of Refraction: 1.572
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.28
    ACD/KOC (pH 5.5): 1060.21
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.28
    ACD/KOC (pH 7.4): 1060.23
    Polar Surface Area: 55 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 285.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-008 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):  6.29
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.9131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1443  (months      )
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5224
   Biowin6 (MITI Non-Linear Model):   0.3340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8902
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 11.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.0938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2789 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5206
      Log Koc:  3.717 

 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 = 2.110 (BCF = 128.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+006  hours   (1.548E+005 days)
    Half-Life from Model Lake : 4.053E+007  hours   (1.689E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0407          11           1000       
   Water     9.7             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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