ChemSpider 2D Image | 5-Fluoro-2-nitrophenol | C6H4FNO3

5-Fluoro-2-nitrophenol

  • Molecular FormulaC6H4FNO3
  • Average mass157.099 Da
  • Monoisotopic mass157.017517 Da
  • ChemSpider ID9549

More details:

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

1870311 [Beilstein]
207-168-6 [EINECS]
446-36-6 [RN]
4-Fluoro-2-hydroxynitrobenzene
5-Fluor-2-nitrobenzolol [German]
5-Fluor-2-nitrophenol [German] [ACD/IUPAC Name]
5-Fluoro-2-nitrophenol [ACD/IUPAC Name]
5-Fluoro-2-nitrophénol [French] [ACD/IUPAC Name]
Phenol, 5-fluoro-2-nitro- [ACD/Index Name]
WNR DQ BF [WLN]
More...

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

MFCD00007107 [DBID]
233242_ALDRICH [DBID]
47178_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 10284 [DBID]
NSC10284 [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: 228.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.582
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 18.73
ACD/KOC (pH 5.5): 268.53
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 18.56
Polar Surface Area: 66 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 103.9±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
    Log Kow (Exper. database match) =  1.91
       Exper. Ref:  Schwarzenbach,RP et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0058  (Modified Grain method)
    MP  (exp database):  36 deg C
    VP  (exp database):  2.29E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0294 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1649
       log Kow used: 1.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1400 mg/L (25 deg C)
        Exper. Ref:  MUELLER,M & KLEIN,W (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1679.1 mg/L
    Wat Sol (Exper. database match) =  1400.00
       Exper. Ref:  MUELLER,M & KLEIN,W (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-006  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
   Exper Database: 1.98E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.271E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (exp database)
  Log Kaw used:  -3.092  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3265
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1634
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4165
 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):  3.92 Pa (0.0294 mm Hg)
  Log Koa (Koawin est  ): 5.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-007 
       Octanol/air (Koa) model:  2.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.76E-005 
       Mackay model           :  6.12E-005 
       Octanol/air (Koa) model:  1.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3575 E-12 cm3/molecule-sec
      Half-Life =     1.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 0.771 (BCF = 5.898)
       log Kow used: 1.91 (expkow database)

 Volatilization from Water:
    Henry LC:  1.98E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      38.34  hours   (1.598 days)
    Half-Life from Model Lake :      523.4  hours   (21.81 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.43            47.9         1000       
   Water     32.3            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 705 hr

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