ChemSpider 2D Image | 2,5-Dimethyl-1-(2-morpholin-4-yl-5-trifluoromethyl-phenyl)-1H-pyrrole-3-carbaldehyde | C18H19F3N2O2

2,5-Dimethyl-1-(2-morpholin-4-yl-5-trifluoromethyl-phenyl)-1H-pyrrole-3-carbaldehyde

  • Molecular FormulaC18H19F3N2O2
  • Average mass352.351 Da
  • Monoisotopic mass352.139862 Da
  • ChemSpider ID1737802

More details:

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

1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
2,5-Dimethyl-1-(2-morpholin-4-yl-5-trifluoromethyl-phenyl)-1H-pyrrole-3-carbaldehyde
2,5-Dimethyl-1-[2-(4-morpholinyl)-5-(trifluormethyl)phenyl]-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
2,5-Dimethyl-1-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
2,5-Diméthyl-1-[2-(4-morpholinyl)-5-(trifluorométhyl)phényl]-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2,5-dimethyl-1-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
716373-25-0 [RN]
MFCD06326939 [MDL number]

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

MLS000569390 [DBID]
SMR000155012 [DBID]
ZINC03201793 [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: 485.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.1±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.16
ACD/KOC (pH 5.5): 2527.62
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.19
ACD/KOC (pH 7.4): 2527.83
Polar Surface Area: 34 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 274.5±7.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  1.527
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0993
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5167  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2387
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9788
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 15.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.5688 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.413 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2637
      Log Koc:  3.421 

 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 = 2.540 (BCF = 347.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+010  hours   (4.83E+008 days)
    Half-Life from Model Lake : 1.265E+011  hours   (5.27E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.14e-007       0.88         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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