ChemSpider 2D Image | 3-Chloro-N-(2-chloro-6-fluorobenzyl)-4-methoxyaniline | C14H12Cl2FNO

3-Chloro-N-(2-chloro-6-fluorobenzyl)-4-methoxyaniline

  • Molecular FormulaC14H12Cl2FNO
  • Average mass300.156 Da
  • Monoisotopic mass299.027985 Da
  • ChemSpider ID779547

More details:

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

3-Chlor-N-(2-chlor-6-fluorbenzyl)-4-methoxyanilin [German] [ACD/IUPAC Name]
3-Chloro-N-(2-chloro-6-fluorobenzyl)-4-methoxyaniline [ACD/IUPAC Name]
3-Chloro-N-(2-chloro-6-fluorobenzyl)-4-méthoxyaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 2-chloro-N-(3-chloro-4-methoxyphenyl)-6-fluoro- [ACD/Index Name]
(2-chloro-6-fluorobenzyl)(3-chloro-4-methoxyphenyl)amine
(2-Chloro-6-fluoro-benzyl)-(3-chloro-4-methoxy-phenyl)-amine
[(6-chloro-2-fluorophenyl)methyl](3-chloro-4-methoxyphenyl)amine
3-CHLORO-N-[(2-CHLORO-6-FLUOROPHENYL)METHYL]-4-METHOXYANILINE

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

ZINC00467418 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 405.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.8±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6727.54
ACD/KOC (pH 5.5): 19113.31
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6740.18
ACD/KOC (pH 7.4): 19149.23
Polar Surface Area: 21 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 221.7±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) =  4.60

 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):  1.441
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6720
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7278
 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  ): 10.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5664 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.417 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    :  8412
      Log Koc:  3.925 

 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 = 2.843 (BCF = 696.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.925E+004  hours   (3302 days)
    Half-Life from Model Lake : 8.647E+005  hours   (3.603E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.015           6.83         1000       
   Water     3.98            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  7.7             3.89e+004    0          
     Persistence Time: 7.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement