Found 432 results

Search term: MF = 'C_{24}H_{33}ClN_{2}O_{2}'
ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]succinamide | C24H33ClN2O2

N-[1-(Adamantan-1-yl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]succinamide

  • Molecular FormulaC24H33ClN2O2
  • Average mass416.984 Da
  • Monoisotopic mass416.223053 Da
  • ChemSpider ID3110883

More details:

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

Butanediamide, N1-[2-(4-chlorophenyl)ethyl]-N4-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]succinamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-N'-[2-(4-chlorophényl)éthyl]succinamide [French] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-N'-[2-(4-chlorphenyl)ethyl]succinamid [German] [ACD/IUPAC Name]
756489-40-4 [RN]
N-(1-Adamantan-1-yl-ethyl)-N'-[2-(4-chloro-phenyl)-ethyl]-succinamide
N'-[1-(1-adamantyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]butanediamide
N-[2-(4-chlorophenyl)ethyl]-N'-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]butanediamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 649.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.6±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2053.37
    ACD/KOC (pH 5.5): 8178.25
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2053.37
    ACD/KOC (pH 7.4): 8178.25
    Polar Surface Area: 58 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 353.4±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 8.81E-011 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):  0.1091
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6576
   Biowin2 (Non-Linear Model)     :   0.3337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0295
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3089
 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):  1.17E-008 Pa (8.81E-011 mm Hg)
  Log Koa (Koawin est  ): 15.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2532 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.418E+006
      Log Koc:  6.152 

 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 = 3.216 (BCF = 1643)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.512E+008  hours   (1.88E+007 days)
    Half-Life from Model Lake : 4.922E+009  hours   (2.051E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0197          4.82         1000       
   Water     3.49            4.32e+003    1000       
   Soil      75.8            8.64e+003    1000       
   Sediment  20.7            3.89e+004    0          
     Persistence Time: 7.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement