ChemSpider 2D Image | N-(Adamantan-1-ylmethyl)-3-methoxy-2-naphthamide | C23H27NO2

N-(Adamantan-1-ylmethyl)-3-methoxy-2-naphthamide

  • Molecular FormulaC23H27NO2
  • Average mass349.466 Da
  • Monoisotopic mass349.204193 Da
  • ChemSpider ID2201640

More details:

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

2-Naphthalenecarboxamide, 3-methoxy-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
N-(Adamantan-1-ylméthyl)-3-méthoxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-ylmethyl)-3-methoxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-ylmethyl)-3-methoxy-2-naphthamide [ACD/IUPAC Name]
3-methoxy-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)naphthalene-2-carboxamide
3-Methoxy-naphthalene-2-carboxylic acid (adamantan-1-ylmethyl)-amide
N-(1-adamantylmethyl)-3-methoxy-2-naphthamide
N-(adamantanylmethyl)(3-methoxy(2-naphthyl))carboxamide

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

A2712/0115358 [DBID]
ZINC04451313 [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: 542.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±25.4 °C
Index of Refraction: 1.619
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2668.33
ACD/KOC (pH 5.5): 9865.03
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2668.33
ACD/KOC (pH 7.4): 9865.03
Polar Surface Area: 38 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 298.1±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  0.04519
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -8.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.7795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1024  (months      )
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1159
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7029 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.379E+005
      Log Koc:  5.376 

 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 = 3.935 (BCF = 8601)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+007  hours   (1.115E+006 days)
    Half-Life from Model Lake : 2.919E+008  hours   (1.216E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.00864         3.58         1000       
   Water     2.47            1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement