ChemSpider 2D Image | N-[2-(Adamantan-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]acetamide | C27H36N2O4

N-[2-(Adamantan-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]acetamide

  • Molecular FormulaC27H36N2O4
  • Average mass452.586 Da
  • Monoisotopic mass452.267517 Da
  • ChemSpider ID2553563

More details:

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

Acetamide, N-[2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]-N-(2-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[2-(Adamantan-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(Adamantan-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]acetamide [ACD/IUPAC Name]
N-[2-(Adamantan-1-yl)éthyl]-N-[2,5-dioxo-1-(4-propoxyphényl)-3-pyrrolidinyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(Adamantan-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
N-(2-Adamantan-1-yl-ethyl)-N-[2,5-dioxo-1-(4-propoxy-phenyl)-pyrrolidin-3-yl]-acetamide
N-(2-adamantanylethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)azolidin-3-yl]acetamide
N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]acetamide

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

A2758/0117068 [DBID]
EU-0019680 [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: 671.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.0±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 842.45
ACD/KOC (pH 5.5): 4322.21
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 842.45
ACD/KOC (pH 7.4): 4322.21
Polar Surface Area: 67 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 369.1±5.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-015  (Modified Grain method)
    Subcooled liquid VP: 4.92E-012 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):  0.6976
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.4497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8745  (months      )
   Biowin4 (Primary Survey Model) :   3.3239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0072
 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):  6.56E-010 Pa (4.92E-012 mm Hg)
  Log Koa (Koawin est  ): 14.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+003 
       Octanol/air (Koa) model:  119 
   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 =  78.8653 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 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    :  5.906E+005
      Log Koc:  5.771 

 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 = 2.287 (BCF = 193.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+009  hours   (1.352E+008 days)
    Half-Life from Model Lake : 3.539E+010  hours   (1.474E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0661          3.25         1000       
   Water     12.3            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  2.75            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement