ChemSpider 2D Image | N-[3-(4-Morpholinyl)propyl]-N'-[3-(trifluoromethyl)phenyl]ethanediamide | C16H20F3N3O3

N-[3-(4-Morpholinyl)propyl]-N'-[3-(trifluoromethyl)phenyl]ethanediamide

  • Molecular FormulaC16H20F3N3O3
  • Average mass359.344 Da
  • Monoisotopic mass359.145691 Da
  • ChemSpider ID2375657

More details:

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

Ethanediamide, N1-[3-(4-morpholinyl)propyl]-N2-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-N'-[3-(trifluormethyl)phenyl]ethandiamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-N'-[3-(trifluoromethyl)phenyl]ethanediamide [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-N'-[3-(trifluorométhyl)phényl]éthanediamide [French] [ACD/IUPAC Name]
332065-27-7 [RN]
N-(3-Morpholin-4-yl-propyl)-N'-(3-trifluoromethyl-phenyl)-oxalamide
N-(3-morpholin-4-ylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
N-[3-(morpholin-4-yl)propyl]-N'-[3-(trifluoromethyl)phenyl]ethanediamide
N`-[3-(MORPHOLIN-4-YL)PROPYL]-N-[3-(TRIFLUOROMETHYL)PHENYL]ETHANEDIAMIDE
N1-[3-(4-morpholinyl)propyl]-N2-[3-(trifluoromethyl)phenyl]ethanediamide

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

BAS 00898545 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.525
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.04
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 8.85
    ACD/KOC (pH 7.4): 149.10
    Polar Surface Area: 71 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 276.1±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  697.5
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2179e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0763
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1251
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4156
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 14.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  65.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0816 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.96
      Log Koc:  1.991 

 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 = 1.271)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+012  hours   (4.624E+010 days)
    Half-Life from Model Lake : 1.211E+013  hours   (5.045E+011 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       1.52e-006       2.62         1000       
   Water     46.6            4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement