ChemSpider 2D Image | (2E)-2-(3,4-Dimethoxyphenyl)-3-fluoro-2-propen-1-amine | C11H14FNO2

(2E)-2-(3,4-Dimethoxyphenyl)-3-fluoro-2-propen-1-amine

  • Molecular FormulaC11H14FNO2
  • Average mass211.233 Da
  • Monoisotopic mass211.100861 Da
  • ChemSpider ID4942864

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3,4-Dimethoxyphenyl)-3-fluor-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-2-(3,4-Dimethoxyphenyl)-3-fluoro-2-propen-1-amine [ACD/IUPAC Name]
(2E)-2-(3,4-Diméthoxyphényl)-3-fluoro-2-propén-1-amine [French] [ACD/IUPAC Name]
Benzeneethanamine, β-(fluoromethylene)-3,4-dimethoxy-, (βE)- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-3-fluoroallylamine
2-Dlpfa
85278-66-6 [RN]
Benzeneethanamine, β-(fluoromethylene)-3,4-dimethoxy-, (E)-

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

Mdl 72145 [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: 338.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±27.9 °C
Index of Refraction: 1.518
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.69
Polar Surface Area: 44 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 190.9±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000934  (Modified Grain method)
    Subcooled liquid VP: 0.00263 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):  1.902e+004
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -6.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0646
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6059
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8764
 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):  0.351 Pa (0.00263 mm Hg)
  Log Koa (Koawin est  ): 8.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-006 
       Octanol/air (Koa) model:  6.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000309 
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.00555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0824 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.913 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.460000 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.037 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.483 (BCF = 3.039)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.856E+005  hours   (1.19E+004 days)
    Half-Life from Model Lake : 3.115E+006  hours   (1.298E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0274          2.17         1000       
   Water     33.6            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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