ChemSpider 2D Image | N-(1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl)benzamide | C17H23NO

N-(1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl)benzamide

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID2348079

More details:

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

Benzamide, N-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)- [ACD/Index Name]
N-(1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl)benzamide [ACD/IUPAC Name]
N-(1,7,7-Triméthylbicyclo[2.2.1]hept-2-yl)benzamide [French] [ACD/IUPAC Name]
101598-36-1 [RN]
MFCD00425209
N-(1,7,7-TRIMETHYL-BICYCLO(2.2.1)HEPT-2-YL)-BENZAMIDE
N-(1,7,7-Trimethyl-bicyclo[2.2.1]hept-2-yl)-benzamide
N-(1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl)benzamide
N-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00129166 [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: 405.6±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 247.5±5.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 77.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 844.65
    ACD/KOC (pH 5.5): 4330.29
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 844.65
    ACD/KOC (pH 7.4): 4330.29
    Polar Surface Area: 29 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 239.7±5.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  2.135
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5954
   Biowin2 (Non-Linear Model)     :   0.5982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1740  (months      )
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3347
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1791
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6726 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2291
      Log Koc:  3.360 

 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 = 2.910 (BCF = 812.1)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.763E+004  hours   (3235 days)
    Half-Life from Model Lake :  8.47E+005  hours   (3.529E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0456          13           1000       
   Water     7.82            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  12              1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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