ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3,5,7-trimethyl-1-adamantanecarboxamide | C27H33NO2

N-[4-(Benzyloxy)phenyl]-3,5,7-trimethyl-1-adamantanecarboxamide

  • Molecular FormulaC27H33NO2
  • Average mass403.556 Da
  • Monoisotopic mass403.251129 Da
  • ChemSpider ID3336167

More details:

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

N-[4-(Benzyloxy)phenyl]-3,5,7-trimethyl-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3,5,7-trimethyl-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3,5,7-triméthyl-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, 3,5,7-trimethyl-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]

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

ZINC05673977 [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: 555.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.9±25.4 °C
Index of Refraction: 1.625
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63765.73
ACD/KOC (pH 5.5): 95653.10
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63768.68
ACD/KOC (pH 7.4): 95657.52
Polar Surface Area: 38 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 341.8±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.001645
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -8.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2898
   Biowin2 (Non-Linear Model)     :   0.0533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3685  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4975
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  1.66E+003 
   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 =  39.9738 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.664E+005
      Log Koc:  5.938 

 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 = 4.377 (BCF = 2.384e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+007  hours   (6.474E+005 days)
    Half-Life from Model Lake : 1.695E+008  hours   (7.062E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0105          6.42         1000       
   Water     0.69            4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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