ChemSpider 2D Image | N-(4-Butylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide | C21H27NO3

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

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID2223684

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

Bicyclo[2.2.1]heptane-1-carboxamide, N-(4-butylphenyl)-4,7,7-trimethyl-2,3-dioxo- [ACD/Index Name]
N-(4-Butylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N-(4-Butylphényl)-4,7,7-triméthyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
622355-31-1 [RN]
AC1MFU3M
AGN-PC-08W31D
AKOS002182293
AKOS016087966
F1716-0074
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42177162 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 163.6±28.3 °C
Index of Refraction: 1.582
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.33
ACD/KOC (pH 5.5): 1920.91
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.33
ACD/KOC (pH 7.4): 1920.91
Polar Surface Area: 63 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 290.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  2.821
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4064
   Biowin2 (Non-Linear Model)     :   0.1304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9775  (months      )
   Biowin4 (Primary Survey Model) :   3.3008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1429
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0621
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6051 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  721.2
      Log Koc:  2.858 

 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 = 2.359 (BCF = 228.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+010  hours   (9.929E+008 days)
    Half-Life from Model Lake :   2.6E+011  hours   (1.083E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.36e-005       10           1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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