ChemSpider 2D Image | ALPHA-(4-FLUOROPHENYLIMINO)-P-CRESOL | C13H10FNO

α-(4-FLUOROPHENYLIMINO)-P-CRESOL

  • Molecular FormulaC13H10FNO
  • Average mass215.223 Da
  • Monoisotopic mass215.074646 Da
  • ChemSpider ID10800766

  • Double-bond stereo - Double-bond stereo

More details:

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

3382-63-6 [RN]
4-[[(4-Fluorophenyl)imino]methyl]phenol
4-{(E)-[(4-Fluorophenyl)imino]methyl}phenol [ACD/IUPAC Name]
4-{(E)-[(4-Fluorophényl)imino]méthyl}phénol [French] [ACD/IUPAC Name]
4-{(E)-[(4-Fluorphenyl)imino]methyl}phenol [German] [ACD/IUPAC Name]
MFCD00029739 [MDL number]
Phenol, 4-[(E)-[(4-fluorophenyl)imino]methyl]- [ACD/Index Name]
α-(4-FLUOROPHENYLIMINO)-P-CRESOL
(E)-4-(((4-fluorophenyl)imino)methyl)phenol
(E)-4-((4-Fluorophenylimino)methyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 370.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 178.1±23.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 61.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 129.93
    ACD/KOC (pH 5.5): 1128.60
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 127.87
    ACD/KOC (pH 7.4): 1110.74
    Polar Surface Area: 33 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 189.8±7.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  443.6
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1916.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0491
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 9.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.000416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8644 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 1.550 (BCF = 35.45)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.158E+004  hours   (2983 days)
    Half-Life from Model Lake :  7.81E+005  hours   (3.254E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0675          5.72         1000       
   Water     15              900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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