ChemSpider 2D Image | N-(2-Chloro-6-fluorobenzyl)-2-methoxyethanamine | C10H13ClFNO

N-(2-Chloro-6-fluorobenzyl)-2-methoxyethanamine

  • Molecular FormulaC10H13ClFNO
  • Average mass217.668 Da
  • Monoisotopic mass217.066971 Da
  • ChemSpider ID2512204

More details:

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

Benzenemethanamine, 2-chloro-6-fluoro-N-(2-methoxyethyl)- [ACD/Index Name]
N-(2-Chlor-6-fluorbenzyl)-2-methoxyethanamin [German] [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzyl)-2-methoxyethanamine [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzyl)-2-méthoxyéthanamine [French] [ACD/IUPAC Name]
[(2-chloro-6-fluorophenyl)methyl](2-methoxyethyl)amine
827328-46-1 [RN]
AC1MMKFP
AGN-PC-0KRE06
AKOS000228377
AN-465/42538662
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 260.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.1±24.6 °C
    Index of Refraction: 1.504
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 16.37
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 39.87
    ACD/KOC (pH 7.4): 433.45
    Polar Surface Area: 21 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 186.6±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00477  (Modified Grain method)
    Subcooled liquid VP: 0.00964 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):  5740
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5420
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   3.4153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1911
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0326
 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):  1.29 Pa (0.00964 mm Hg)
  Log Koa (Koawin est  ): 8.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-006 
       Octanol/air (Koa) model:  4.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.43E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  0.00342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0185 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503
      Log Koc:  2.702 

 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 = 0.921 (BCF = 8.344)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.799E+004  hours   (2000 days)
    Half-Life from Model Lake : 5.237E+005  hours   (2.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0543          2.29         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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