ChemSpider 2D Image | 2,2-Difluoro-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamine | C12H17F2NO2

2,2-Difluoro-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamine

  • Molecular FormulaC12H17F2NO2
  • Average mass245.266 Da
  • Monoisotopic mass245.122742 Da
  • ChemSpider ID21266297

More details:

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

(2,2-difluoroethyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amine
1011396-69-2 [RN]
2,2-Difluor-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamin [German] [ACD/IUPAC Name]
2,2-Difluoro-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamine [ACD/IUPAC Name]
2,2-Difluoro-N-[4-méthoxy-3-(méthoxyméthyl)benzyl]éthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(2,2-difluoroethyl)-4-methoxy-3-(methoxymethyl)- [ACD/Index Name]
(2,2-difluoroethyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine
2,2-Difluoro-N-(4-methoxy-3-(methoxymethyl)benzyl)ethanamine
2,2-difluoro-N-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]ethanamine
AGN-PC-04Y5YO
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 290.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.3±27.3 °C
    Index of Refraction: 1.473
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 3.80
    ACD/KOC (pH 5.5): 57.63
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.67
    ACD/KOC (pH 7.4): 268.17
    Polar Surface Area: 30 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 30.3±3.0 dyne/cm
    Molar Volume: 222.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.0034 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):  9097
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3323.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.434E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -6.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5692
   Biowin2 (Non-Linear Model)     :   0.3669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3342
 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):  0.453 Pa (0.0034 mm Hg)
  Log Koa (Koawin est  ): 8.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-006 
       Octanol/air (Koa) model:  5.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000239 
       Mackay model           :  0.000529 
       Octanol/air (Koa) model:  0.00445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1114 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.9
      Log Koc:  2.811 

 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 = 0.607 (BCF = 4.042)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+005  hours   (7088 days)
    Half-Life from Model Lake : 1.856E+006  hours   (7.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0491          5.23         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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