ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-2-phenylcyclopropanecarboxamide | C16H22N2O2

N-[2-(4-Morpholinyl)ethyl]-2-phenylcyclopropanecarboxamide

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID2205101

More details:

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

Cyclopropanecarboxamide, N-[2-(4-morpholinyl)ethyl]-2-phenyl- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-2-phenylcyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-2-phenylcyclopropanecarboxamide [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-2-phénylcyclopropanecarboxamide [French] [ACD/IUPAC Name]
2-Phenyl-cyclopropanecarboxylic acid (2-morpholin-4-yl-ethyl)-amide
544656-89-5 [RN]
MFCD03380798
N-(2-morpholin-4-ylethyl)(2-phenylcyclopropyl)carboxamide
N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide
N-[2-(MORPHOLIN-4-YL)ETHYL]-2-PHENYLCYCLOPROPANE-1-CARBOXAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 490.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.6±28.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.73
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.26
    ACD/KOC (pH 7.4): 78.20
    Polar Surface Area: 42 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 238.6±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  2212
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.570E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -12.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.1866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2223  (months      )
   Biowin4 (Primary Survey Model) :   3.2959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9129
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 13.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  9.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.6589 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1928
      Log Koc:  3.285 

 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 = 0.104 (BCF = 1.272)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+011  hours   (5.814E+009 days)
    Half-Life from Model Lake : 1.522E+012  hours   (6.343E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.39e-007       1.54         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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