Found 232 results

Search term: MF = 'C_{23}H_{22}F_{3}NO_{3}'
ChemSpider 2D Image | 7-Methoxy-1-{4-morpholinyl[4-(trifluoromethyl)phenyl]methyl}-2-naphthol | C23H22F3NO3

7-Methoxy-1-{4-morpholinyl[4-(trifluoromethyl)phenyl]methyl}-2-naphthol

  • Molecular FormulaC23H22F3NO3
  • Average mass417.421 Da
  • Monoisotopic mass417.155182 Da
  • ChemSpider ID10890792

More details:

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

2-Naphthalenol, 7-methoxy-1-[4-morpholinyl[4-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
7-Methoxy-1-{4-morpholinyl[4-(trifluormethyl)phenyl]methyl}-2-naphthol [German] [ACD/IUPAC Name]
7-Methoxy-1-{4-morpholinyl[4-(trifluoromethyl)phenyl]methyl}-2-naphthol [ACD/IUPAC Name]
7-Méthoxy-1-{4-morpholinyl[4-(trifluorométhyl)phényl]méthyl}-2-naphtol [French] [ACD/IUPAC Name]
7-METHOXY-1-[(MORPHOLIN-4-YL)[4-(TRIFLUOROMETHYL)PHENYL]METHYL]NAPHTHALEN-2-OL
7-METHOXY-1-{MORPHOLIN-4-YL[4-(TRIFLUOROMETHYL)PHENYL]METHYL}NAPHTHALEN-2-OL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 268.2±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1325.69
ACD/KOC (pH 5.5): 5879.46
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1373.74
ACD/KOC (pH 7.4): 6092.56
Polar Surface Area: 42 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 320.8±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-011  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  8.379
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -12.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2765
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4985  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1580
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6227
 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):  8.23E-007 Pa (6.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  3.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.7604 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.127 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.764E+005
      Log Koc:  5.990 

 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 = 2.945 (BCF = 880.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+011  hours   (5.85E+009 days)
    Half-Life from Model Lake : 1.532E+012  hours   (6.382E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       2.59e-006       0.871        1000       
   Water     3.31            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.69            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

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