ChemSpider 2D Image | MFCD02679625 | C15H16FNO

MFCD02679625

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID2088155

More details:






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

2-((4-fluorobenzyl)amino)-1-phenylethanol
2-[(4-Fluorbenzyl)amino]-1-phenylethanol [German] [ACD/IUPAC Name]
2-[(4-fluorobenzyl)amino]-1-phenylethan-1-ol
2-[(4-Fluorobenzyl)amino]-1-phenylethanol [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)amino]-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[(4-fluorophenyl)methyl]amino]methyl]- [ACD/Index Name]
MFCD02679625
2-[(4-fluorophenyl)methylamino]-1-phenylethanol
2-{[(4-fluorophenyl)methyl]amino}-1-phenylethan-1-ol
2-{[(4-FLUOROPHENYL)METHYL]AMINO}-1-PHENYLETHANOL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 380.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 183.6±22.1 °C
Index of Refraction: 1.579
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 6.83
ACD/KOC (pH 7.4): 71.13
Polar Surface Area: 32 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 210.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-007  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  3562
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4517.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2614
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5572
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4635 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3239
      Log Koc:  3.510 

 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 = 0.324 (BCF = 2.107)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+008  hours   (6.223E+006 days)
    Half-Life from Model Lake : 1.629E+009  hours   (6.788E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       7.09e-005       2.61         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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