ChemSpider 2D Image | fluoronitrofen | C12H6Cl2FNO3

fluoronitrofen

  • Molecular FormulaC12H6Cl2FNO3
  • Average mass302.085 Da
  • Monoisotopic mass300.970886 Da
  • ChemSpider ID24455

More details:

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

1,5-Dichlor-3-fluor-2-(4-nitrophenoxy)benzol [ACD/IUPAC Name]
1,5-Dichlor-3-fluor-2-(4-nitrophenoxy)benzol [German] [ACD/IUPAC Name]
1,5-Dichloro-3-fluoro-2-(4-nitrophenoxy)benzene [ACD/IUPAC Name]
1,5-Dichloro-3-fluoro-2-(4-nitrophénoxy)benzène [ACD/IUPAC Name]
1,5-Dichloro-3-fluoro-2-(4-nitrophénoxy)benzène [French] [ACD/IUPAC Name]
13738-63-1 [RN]
2,4-Dichlor-6-fluorphenyl-4-nitrophenylether
2,4-dichloro-6-fluorophenyl 4-nitrophenyl ether
Benzene, 1,5-dichloro-3-fluoro-2-(4-nitrophenoxy)- [ACD/Index Name]
fluoronitrofen
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZZF741AFBP [DBID]
BRN 2298034 [DBID]
MO-500 [DBID]
UNII:ZZF741AFBP [DBID]
UNII-ZZF741AFBP [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 333.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 155.6±27.9 °C
Index of Refraction: 1.607
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2995.67
ACD/KOC (pH 5.5): 10716.90
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2995.67
ACD/KOC (pH 7.4): 10716.90
Polar Surface Area: 55 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 200.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  0.6754
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-007  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -4.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7442
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5771
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  0.000667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.0506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2035 E-12 cm3/molecule-sec
      Half-Life =     8.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 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 = 2.778 (BCF = 599.7)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      215.1  hours   (8.963 days)
    Half-Life from Model Lake :       2492  hours   (103.8 days)

 Removal In Wastewater Treatment:
    Total removal:              57.15  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.51  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.446           213          1000       
   Water     5.35            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  8.54            3.89e+004    0          
     Persistence Time: 5.18e+003 hr

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