ChemSpider 2D Image | 2-(((4-fluorophenyl)amino)methyl)phenol | C13H12FNO

2-(((4-fluorophenyl)amino)methyl)phenol

  • Molecular FormulaC13H12FNO
  • Average mass217.239 Da
  • Monoisotopic mass217.090286 Da
  • ChemSpider ID747344

More details:






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

2-(((4-fluorophenyl)amino)methyl)phenol
2-[(4-Fluoro-phenylamino)-methyl]-phenol
2-{[(4-Fluorophenyl)amino]methyl}phenol [ACD/IUPAC Name]
2-{[(4-Fluorophényl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
2-{[(4-Fluorphenyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
MFCD00020058 [MDL number]
Phenol, 2-[[(4-fluorophenyl)amino]methyl]- [ACD/Index Name]
[198879-38-8] [RN]
198879-38-8 [RN]
2-([(4-Fluorophenyl)amino]methyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/008365 [DBID]
ZINC00409925 [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: 357.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 170.2±23.7 °C
Index of Refraction: 1.642
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.14
ACD/KOC (pH 5.5): 896.16
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.16
ACD/KOC (pH 7.4): 905.87
Polar Surface Area: 32 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 172.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 8.15E-005 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):  605.1
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1896.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.621E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2838
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2336  (months      )
   Biowin4 (Primary Survey Model) :   3.4791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0002
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1318
 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):  0.0109 Pa (8.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.0824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00987 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8280 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7002
      Log Koc:  3.845 

 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 = 1.419 (BCF = 26.21)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+007  hours   (8.77E+005 days)
    Half-Life from Model Lake : 2.296E+008  hours   (9.567E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000221        4.02         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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