ChemSpider 2D Image | 2-{[(2,2-Difluoroethyl)amino]methyl}-6-methoxyphenol | C10H13F2NO2

2-{[(2,2-Difluoroethyl)amino]methyl}-6-methoxyphenol

  • Molecular FormulaC10H13F2NO2
  • Average mass217.212 Da
  • Monoisotopic mass217.091431 Da
  • ChemSpider ID12517982

More details:

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

2-{[(2,2-Difluorethyl)amino]methyl}-6-methoxyphenol [German] [ACD/IUPAC Name]
2-{[(2,2-Difluoroethyl)amino]methyl}-6-methoxyphenol [ACD/IUPAC Name]
2-{[(2,2-Difluoroéthyl)amino]méthyl}-6-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2-[[(2,2-difluoroethyl)amino]methyl]-6-methoxy- [ACD/Index Name]
2-[(2,2-difluoroethylamino)methyl]-6-methoxyphenol
6-{[(2,2-difluoroethyl)amino]methyl}-2-methoxyphenol
937601-46-2 [RN]
AG-B-88730
AGN-PC-02GBIQ
AKOS000319205
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 291.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 130.2±27.3 °C
    Index of Refraction: 1.495
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 2.45
    ACD/KOC (pH 5.5): 50.50
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.19
    ACD/KOC (pH 7.4): 127.53
    Polar Surface Area: 41 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 181.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0004  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  3.571e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0457
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3615
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7591
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 9.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5919 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3406
      Log Koc:  3.532 

 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 = 0.208 (BCF = 1.613)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+007  hours   (8.284E+005 days)
    Half-Life from Model Lake : 2.169E+008  hours   (9.038E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000542        5.39         1000       
   Water     38.4            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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