ChemSpider 2D Image | N-(3-Ethoxybenzyl)-4-fluoroaniline | C15H16FNO

N-(3-Ethoxybenzyl)-4-fluoroaniline

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID5669029

More details:

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

Benzenemethanamine, 3-ethoxy-N-(4-fluorophenyl)- [ACD/Index Name]
N-(3-Ethoxybenzyl)-4-fluoranilin [German] [ACD/IUPAC Name]
N-(3-Ethoxybenzyl)-4-fluoroaniline [ACD/IUPAC Name]
N-(3-Éthoxybenzyl)-4-fluoroaniline [French] [ACD/IUPAC Name]
(3-Ethoxy-benzyl)-(4-fluoro-phenyl)-amine
801242-06-8 [RN]
MFCD04323440 [MDL number]
N-[(3-ethoxyphenyl)methyl]-4-fluoroaniline

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

ZINC04739734 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 361.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.6±23.7 °C
Index of Refraction: 1.583
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 678.77
ACD/KOC (pH 5.5): 3677.93
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 694.96
ACD/KOC (pH 7.4): 3765.66
Polar Surface Area: 21 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 214.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  14.18
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -5.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2811
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0571  (months      )
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0881
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 9.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.0892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6925 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5560
      Log Koc:  3.745 

 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 = 2.229 (BCF = 169.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.968E+004  hours   (1237 days)
    Half-Life from Model Lake : 3.239E+005  hours   (1.35E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0541          3.1          1000       
   Water     11.9            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  2.18            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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