ChemSpider 2D Image | Conflictan | C14H18F3NO

Conflictan

  • Molecular FormulaC14H18F3NO
  • Average mass273.294 Da
  • Monoisotopic mass273.134064 Da
  • ChemSpider ID382782

More details:






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

247-855-8 [EINECS]
26629-86-7 [RN]
26629-87-8 [RN]
4-(1-Methylethyl)-2-(3-(trifluoromethyl)phenyl)morpholine
4-(1-Methylethyl)-2-[3-(trifluoromethyl)phenyl]morpholine
4-Isopropyl-2-(3-trifluormethylphenyl)morpholin
4-Isopropyl-2-(a,a,a-trifluoro-m-tolyl)morpholine
4-Isopropyl-2-(α,α,α-trifluoro-m-tolyl)morpholine
4-Isopropyl-2-[3-(trifluormethyl)phenyl]morpholin [German] [ACD/IUPAC Name]
4-Isopropyl-2-[3-(trifluoromethyl)phenyl]morpholine [ACD/IUPAC Name]
More...

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

CERM 1766 [DBID]
NSC315281 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 294.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.7±25.9 °C
Index of Refraction: 1.473
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 9.73
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 48.40
ACD/KOC (pH 7.4): 429.88
Polar Surface Area: 12 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 238.4±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00115  (Modified Grain method)
    Subcooled liquid VP: 0.00331 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):  358.3
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -4.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4556
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8188  (months      )
   Biowin4 (Primary Survey Model) :   2.8813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5297
 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):  0.441 Pa (0.00331 mm Hg)
  Log Koa (Koawin est  ): 8.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-006 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000544 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7260 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5083
      Log Koc:  3.706 

 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 = 1.732 (BCF = 53.89)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3134  hours   (130.6 days)
    Half-Life from Model Lake : 3.433E+004  hours   (1430 days)

 Removal In Wastewater Treatment:
    Total removal:               7.32  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0899          3.14         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.564           1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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