ChemSpider 2D Image | [4-(Dimethylamino)phenyl](3-fluorophenyl)methanol | C15H16FNO

[4-(Dimethylamino)phenyl](3-fluorophenyl)methanol

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID2039263

More details:

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

[4-(Dimethylamino)phenyl](3-fluorophenyl)methanol [ACD/IUPAC Name]
[4-(Diméthylamino)phényl](3-fluorophényl)méthanol [French] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl](3-fluorphenyl)methanol [German] [ACD/IUPAC Name]
Benzenemethanol, α-[4-(dimethylamino)phenyl]-3-fluoro- [ACD/Index Name]
[4-(dimethylamino)phenyl]-(3-fluorophenyl)methanol
4-(dimethylamino)-3-fluorobenzhydrol
4-(Dimethylamino)-3'-fluorobenzhydrol
844683-68-7 [RN]
MFCD06201324

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 186.5±26.5 °C
Index of Refraction: 1.598
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 86.36
ACD/KOC (pH 5.5): 802.43
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.97
ACD/KOC (pH 7.4): 966.05
Polar Surface Area: 23 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 209.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  57.93
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1050.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2258
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1329
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9955
 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):  0.000861 Pa (6.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4596 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.9
      Log Koc:  2.638 

 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 = 1.028 (BCF = 10.66)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+006  hours   (1.172E+005 days)
    Half-Life from Model Lake : 3.069E+007  hours   (1.279E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00177         1.23         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.328           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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