ChemSpider 2D Image | N-(2,2-DIETHOXYETHYL)-4-FLUOROANILINE | C12H18FNO2

N-(2,2-DIETHOXYETHYL)-4-FLUOROANILINE

  • Molecular FormulaC12H18FNO2
  • Average mass227.275 Da
  • Monoisotopic mass227.132156 Da
  • ChemSpider ID2054448

More details:

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

239085-97-3 [RN]
Benzenamine, N-(2,2-diethoxyethyl)-4-fluoro- [ACD/Index Name]
N-(2,2-Diethoxyethyl)-4-fluoranilin [German] [ACD/IUPAC Name]
N-(2,2-DIETHOXYETHYL)-4-FLUOROANILINE [ACD/IUPAC Name]
N-(2,2-Diéthoxyéthyl)-4-fluoroaniline [French] [ACD/IUPAC Name]
N1-(2,2-diethoxyethyl)-4-fluoroaniline
(2,2-diethoxyethyl)(4-fluorophenyl)amine
[(4-Fluorophenyl)amino]acetaldehyde diethyl acetal
BENZENAMINE,N-(2,2-DIETHOXYETHYL)-4-FLUORO-
MFCD00828897 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00153130 [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: 323.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.5±27.9 °C
Index of Refraction: 1.510
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.01
ACD/KOC (pH 5.5): 609.30
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.15
ACD/KOC (pH 7.4): 621.93
Polar Surface Area: 30 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 208.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00215  (Modified Grain method)
    Subcooled liquid VP: 0.00482 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):  419.3
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4184.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1377  (months      )
   Biowin4 (Primary Survey Model) :   3.4054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0299
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5850
 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):  0.643 Pa (0.00482 mm Hg)
  Log Koa (Koawin est  ): 8.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-006 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1629 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.82
      Log Koc:  1.318 

 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 = 0.991 (BCF = 9.795)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+005  hours   (4691 days)
    Half-Life from Model Lake : 1.228E+006  hours   (5.118E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0413          5.56         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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