ChemSpider 2D Image | N-(3-Methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide | C15H25NO3

N-(3-Methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID2223504

More details:

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

Bicyclo[2.2.1]heptane-1-carboxamide, N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo- [ACD/Index Name]
N-(3-Methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-4,7,7-triméthyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
MFCD03850751
N-(3-methoxypropyl)(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)carboxamide
N-(3-methoxypropyl)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-4-carboxamide

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

MLS000049490 [DBID]
SMR000075502 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 418.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.1±26.8 °C
    Index of Refraction: 1.504
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.33
    ACD/KOC (pH 5.5): 130.40
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.40
    Polar Surface Area: 55 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 245.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 7.99E-006 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):  674.8
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -10.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0619
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8866  (months      )
   Biowin4 (Primary Survey Model) :   3.1751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5745
   Biowin6 (MITI Non-Linear Model):   0.4236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9840
 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):  0.00107 Pa (7.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0923 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4167 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.09
      Log Koc:  1.864 

 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 = 0.605 (BCF = 4.028)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+009  hours   (8.276E+007 days)
    Half-Life from Model Lake : 2.167E+010  hours   (9.028E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       4.57e-006       8.44         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement