ChemSpider 2D Image | N,N-Diisobutyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide | C19H33NO2

N,N-Diisobutyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC19H33NO2
  • Average mass307.471 Da
  • Monoisotopic mass307.251129 Da
  • ChemSpider ID2201035

More details:

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

1,7,7-trimethyl-N,N-bis(2-methylpropyl)-2-oxo-4-bicyclo[2.2.1]heptanecarboxamide
Bicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo- [ACD/Index Name]
N,N-Diisobutyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N,N-Diisobutyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N,N-Diisobutyl-4,7,7-triméthyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
(1R,4R)-N,N-diisobutyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
1,7,7-trimethyl-N,N-bis(2-methylpropyl)-2-oxobicyclo[2.2.1]heptane-4-carboxamide
505060-41-3 [RN]
MFCD03660123
N,N-bis(2-methylpropyl)(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)carboxamide

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

MLS000089044 [DBID]
SMR000071619 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 402.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 148.1±15.2 °C
    Index of Refraction: 1.500
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.20
    ACD/KOC (pH 5.5): 1495.20
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.20
    ACD/KOC (pH 7.4): 1495.20
    Polar Surface Area: 37 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 304.4±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-005 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):  1.628
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -7.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   3.1270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3042
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3231
 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):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  0.661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2102 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4177
      Log Koc:  3.621 

 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 = 2.757 (BCF = 570.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.654E+006  hours   (1.522E+005 days)
    Half-Life from Model Lake : 3.986E+007  hours   (1.661E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00128         6.72         1000       
   Water     7.73            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.46            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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