ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide | C22H31NO3

2-(Adamantan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID2267097

More details:

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

2-(Adamantan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[2-(3,4-diméthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
2-((3r,5r,7r)-adamantan-1-yl)-N-(3,4-dimethoxyphenethyl)acetamide
2-(1-adamantyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

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

ZINC04841849 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 539.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.3±27.3 °C
Index of Refraction: 1.553
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 965.93
ACD/KOC (pH 5.5): 4766.76
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 965.93
ACD/KOC (pH 7.4): 4766.77
Polar Surface Area: 48 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 319.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.5346
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9221
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9517  (months      )
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8270
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4094 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+005
      Log Koc:  5.095 

 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 = 2.923 (BCF = 838.3)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.261E+007  hours   (3.442E+006 days)
    Half-Life from Model Lake : 9.012E+008  hours   (3.755E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00143         3.23         1000       
   Water     7.21            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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