ChemSpider 2D Image | 2-(Morpholine-4-carbonyl)-3-(3-trifluoromethyl-phenylamino)-acrylonitrile | C15H14F3N3O2

2-(Morpholine-4-carbonyl)-3-(3-trifluoromethyl-phenylamino)-acrylonitrile

  • Molecular FormulaC15H14F3N3O2
  • Average mass325.286 Da
  • Monoisotopic mass325.103821 Da
  • ChemSpider ID689526

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Morpholinylcarbonyl)-3-{[3-(trifluormethyl)phenyl]amino}acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(4-Morpholinylcarbonyl)-3-{[3-(trifluoromethyl)phenyl]amino}acrylonitrile [ACD/IUPAC Name]
(2E)-2-(4-Morpholinylcarbonyl)-3-{[3-(trifluorométhyl)phényl]amino}acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-(Morpholin-4-ylcarbonyl)-3-{[3-(trifluoromethyl)phenyl]amino}acrylonitrile
2-(Morpholine-4-carbonyl)-3-(3-trifluoromethyl-phenylamino)-acrylonitrile
4-Morpholinepropanenitrile, β-oxo-α-[[[3-(trifluoromethyl)phenyl]amino]methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(morpholin-4-ylcarbonyl)-3-{[3-(trifluoromethyl)phenyl]amino}prop-2-enenitrile
(E)-2-(MORPHOLINE-4-CARBONYL)-3-[3-(TRIFLUOROMETHYL)ANILINO]PROP-2-ENENITRILE

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

BAS 02072807 [DBID]
ZINC00287570 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.61
ACD/KOC (pH 5.5): 225.51
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.61
ACD/KOC (pH 7.4): 225.51
Polar Surface Area: 65 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 237.0±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  265.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -13.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0083
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2022
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 15.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1966 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.4
      Log Koc:  2.479 

 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 = 0.429 (BCF = 2.683)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+012  hours   (9.821E+010 days)
    Half-Life from Model Lake : 2.571E+013  hours   (1.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.95e-009       5.11         1000       
   Water     38.1            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  0.0979          3.89e+004    0          
     Persistence Time: 2.03e+003 hr

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