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Search term: MF = 'C_{11}H_{15}FN_{2}O'
ChemSpider 2D Image | 1-[3-Fluoro-4-(4-morpholinyl)phenyl]methanamine | C11H15FN2O

1-[3-Fluoro-4-(4-morpholinyl)phenyl]methanamine

  • Molecular FormulaC11H15FN2O
  • Average mass210.248 Da
  • Monoisotopic mass210.116837 Da
  • ChemSpider ID9746787

More details:

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

1-[3-Fluor-4-(4-morpholinyl)phenyl]methanamin [German] [ACD/IUPAC Name]
1-[3-Fluoro-4-(4-morpholinyl)phenyl]methanamine [ACD/IUPAC Name]
1-[3-Fluoro-4-(4-morpholinyl)phényl]méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 3-fluoro-4-(4-morpholinyl)- [ACD/Index Name]
(3-fluoro-4-morpholinophenyl)methanamine
[3-fluoro-4-(morpholin-4-yl)phenyl]methanamine
1-[3-FLUORO-4-(MORPHOLIN-4-YL)PHENYL]METHANAMINE
870843-45-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4533987/
MFCD09907400 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 350.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.8±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 176.9±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000312  (Modified Grain method)
    Subcooled liquid VP: 0.00148 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):  4.903e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.522e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -8.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5613
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0924
 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):  0.197 Pa (0.00148 mm Hg)
  Log Koa (Koawin est  ): 9.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-005 
       Octanol/air (Koa) model:  0.000885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000549 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7723 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.7
      Log Koc:  2.096 

 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 = 0.117 (BCF = 1.308)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+007  hours   (4.547E+005 days)
    Half-Life from Model Lake :  1.19E+008  hours   (4.96E+006 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       0.000808        1.56         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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