ChemSpider 2D Image | 1-(2-(3,4-dichlorophenoxy)-5-fluorophenyl)-N-methylmethanamine | C14H12Cl2FNO

1-(2-(3,4-dichlorophenoxy)-5-fluorophenyl)-N-methylmethanamine

  • Molecular FormulaC14H12Cl2FNO
  • Average mass300.156 Da
  • Monoisotopic mass299.027985 Da
  • ChemSpider ID8036821

More details:

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

1-(2-(3,4-dichlorophenoxy)-5-fluorophenyl)-N-methylmethanamine
1-[2-(3,4-Dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine [ACD/IUPAC Name]
1-[2-(3,4-Dichlorophénoxy)-5-fluorophényl]-N-méthylméthanamine [French] [ACD/IUPAC Name]
1-[2-(3,4-Dichlorphenoxy)-5-fluorphenyl]-N-methylmethanamin [German] [ACD/IUPAC Name]
289716-94-5 [RN]
Benzenemethanamine, 2-(3,4-dichlorophenoxy)-5-fluoro-N-methyl- [ACD/Index Name]
{[2-(3,4-dichlorophenoxy)-5-fluorophenyl]methyl}(methyl)amine
CHEMBL488060
CP-607366
MFCD18980336

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

I98GXM21LM [DBID]
UNII:I98GXM21LM [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 352.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.9±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 13.51
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 85.55
ACD/KOC (pH 7.4): 287.86
Polar Surface Area: 21 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 229.8±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-006  (Modified Grain method)
    Subcooled liquid VP: 6.72E-005 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):  29.79
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2844
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6820  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0714
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2726
 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):  0.00896 Pa (6.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  0.00555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6568 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.705E+004
      Log Koc:  4.569 

 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 = 2.566 (BCF = 368)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.396E+004  hours   (2248 days)
    Half-Life from Model Lake : 5.888E+005  hours   (2.453E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0158          3.3          1000       
   Water     4.97            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  3.98            3.89e+004    0          
     Persistence Time: 5.99e+003 hr

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