ChemSpider 2D Image | 4,7,7-Trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide | C19H25NO2

4,7,7-Trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID2195130

More details:






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

4,7,7-Trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
4,7,7-Triméthyl-3-oxo-N-(2-phényléthyl)bicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)- [ACD/Index Name]
1,7,7-trimethyl-2-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-4-carboxamide
385786-97-0 [RN]
C19H25NO2
N-(2-phenylethyl)(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 165.8±25.8 °C
Index of Refraction: 1.559
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.28
ACD/KOC (pH 5.5): 995.30
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.28
ACD/KOC (pH 7.4): 995.30
Polar Surface Area: 46 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 266.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-009  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  8.959
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4530
   Biowin2 (Non-Linear Model)     :   0.1421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7716  (months      )
   Biowin4 (Primary Survey Model) :   3.0750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3638
   Biowin6 (MITI Non-Linear Model):   0.1782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0799
 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):  6.71E-005 Pa (5.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5524 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8611
      Log Koc:  3.935 

 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 = 2.131 (BCF = 135.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+008  hours   (1.689E+007 days)
    Half-Life from Model Lake : 4.421E+009  hours   (1.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       3.84e-005       10.5         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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