ChemSpider 2D Image | 2-Chloro-4-nitrophenyl 3-fluorobenzyl ether | C13H9ClFNO3

2-Chloro-4-nitrophenyl 3-fluorobenzyl ether

  • Molecular FormulaC13H9ClFNO3
  • Average mass281.667 Da
  • Monoisotopic mass281.025513 Da
  • ChemSpider ID5415497

More details:

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

2-Chlor-1-[(3-fluorbenzyl)oxy]-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Chloro-1-((3-fluorobenzyl)oxy)-4-nitrobenzene
2-Chloro-1-[(3-fluorobenzyl)oxy]-4-nitrobenzene [ACD/IUPAC Name]
2-Chloro-1-[(3-fluorobenzyl)oxy]-4-nitrobenzène [French] [ACD/IUPAC Name]
2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene
2-Chloro-4-nitrophenyl 3-fluorobenzyl ether
3-Chloro-4-(3-fluorobenzyloxy) nitrobenzene
443882-99-3 [RN]
Benzene, 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro- [ACD/Index Name]
[443882-99-3] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC03866595 [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: 400.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 196.0±25.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 68.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1103.26
    ACD/KOC (pH 5.5): 5242.62
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1103.26
    ACD/KOC (pH 7.4): 5242.62
    Polar Surface Area: 55 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 202.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-006  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  1.023
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-008  atm-m3/mole
   Group Method:   1.12E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -5.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5521
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7355  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0928
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2776
 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):  0.00732 Pa (5.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.00188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5511 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+004
      Log Koc:  4.165 

 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 = 2.722 (BCF = 527.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        879  hours   (36.63 days)
    Half-Life from Model Lake :       9730  hours   (405.4 days)

 Removal In Wastewater Treatment:
    Total removal:              52.85  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.33  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           20.5         1000       
   Water     5.64            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  7.42            3.89e+004    0          
     Persistence Time: 4.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement