ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide | C18H26N2O

N-[4-(Diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID2206743

More details:

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

Bicyclo[2.2.1]heptane-2-carboxamide, N-[4-(diethylamino)phenyl]- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]bicyclo[2.2.1]heptan-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]bicyclo[2.2.1]heptane-2-carboxamide [French] [ACD/IUPAC Name]
489407-52-5 [RN]
AC1MGBIQ
AGN-PC-078K31
bicyclo[2.2.1]hept-2-yl-N-[4-(diethylamino)phenyl]carboxamide
CHEMBL1385837
HMS2185N18
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12117314 [DBID]
MLS000113884 [DBID]
SMR000109774 [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: 480.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±24.0 °C
    Index of Refraction: 1.604
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 10.63
    ACD/KOC (pH 5.5): 51.92
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 376.65
    ACD/KOC (pH 7.4): 1840.58
    Polar Surface Area: 32 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 254.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  2.479
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.3566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1506
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6572
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2034 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.637E+004
      Log Koc:  4.214 

 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 = 2.702 (BCF = 504)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.385E+006  hours   (2.244E+005 days)
    Half-Life from Model Lake : 5.875E+007  hours   (2.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00239         2.39         1000       
   Water     10.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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