ChemSpider 2D Image | N-[4-(Adamantan-1-yloxy)phenyl]-1-adamantanecarboxamide | C27H35NO2

N-[4-(Adamantan-1-yloxy)phenyl]-1-adamantanecarboxamide

  • Molecular FormulaC27H35NO2
  • Average mass405.572 Da
  • Monoisotopic mass405.266785 Da
  • ChemSpider ID3559162

More details:

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

N-[4-(Adamantan-1-yloxy)phenyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Adamantan-1-yloxy)phenyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[4-(Adamantan-1-yloxy)phényl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[4-(tricyclo[3.3.1.13,7]dec-1-yloxy)phenyl]- [ACD/Index Name]
312609-00-0 [RN]
N-(4-(adamantan-1-yloxy)phenyl)adamantane-1-carboxamide
N-[4-(tricyclo[3.3.1.13,7]dec-1-yloxy)phenyl]tricyclo[3.3.1.13,7]decane-1-carboxamide

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

ZINC04728696 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.641
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.86
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 25180.50
    ACD/KOC (pH 5.5): 49188.23
    ACD/LogD (pH 7.4): 6.09
    ACD/BCF (pH 7.4): 25181.75
    ACD/KOC (pH 7.4): 49190.66
    Polar Surface Area: 38 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 327.1±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-011  (Modified Grain method)
    Subcooled liquid VP: 3.87E-009 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):  0.001603
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.456E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -7.745  (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)         :   0.5287
   Biowin2 (Non-Linear Model)     :   0.2214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7663  (months      )
   Biowin4 (Primary Survey Model) :   3.2382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8074
 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):  5.16E-007 Pa (3.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81 
       Octanol/air (Koa) model:  279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8917 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+006
      Log Koc:  6.127 

 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 = 4.379 (BCF = 2.395e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.68E+006  hours   (1.117E+005 days)
    Half-Life from Model Lake : 2.923E+007  hours   (1.218E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0287          3.84         1000       
   Water     1.42            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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