ChemSpider 2D Image | CZ5715000 | C6H3F2NO2

CZ5715000

  • Molecular FormulaC6H3F2NO2
  • Average mass159.090 Da
  • Monoisotopic mass159.013184 Da
  • ChemSpider ID61086

More details:

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

1,4-Difluor-2-nitrobenzol [German] [ACD/IUPAC Name]
1,4-Difluoro-2-nitrobenzene [ACD/IUPAC Name]
1,4-Difluoro-2-nitrobenzène [French] [ACD/IUPAC Name]
2,5-Difluoronitrobenzene
206-663-4 [EINECS]
364-74-9 [RN]
Benzene, 1,4-difluoro-2-nitro- [ACD/Index Name]
CZ5715000
MFCD00007054 [MDL number]
"1,4-DIFLUORO-2-NITROBENZENE"
More...

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

196622_ALDRICH [DBID]
BRN 2210200 [DBID]
CCRIS 4693 [DBID]
NSC 528657 [DBID]
NSC528657 [DBID]
ZINC00164551 [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: 206.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.13
ACD/KOC (pH 5.5): 243.30
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.13
ACD/KOC (pH 7.4): 243.30
Polar Surface Area: 46 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 109.7±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) =  2.21
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.26  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -11.7 deg C
    BP  (exp database):  206.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  726.1
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-005  atm-m3/mole
   Group Method:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.496E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -2.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2532
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8641  (months      )
   Biowin4 (Primary Survey Model) :   3.5367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1107
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  31.9 Pa (0.239 mm Hg)
  Log Koa (Koawin est  ): 4.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-008 
       Octanol/air (Koa) model:  1.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-006 
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  1.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1030 E-12 cm3/molecule-sec
      Half-Life =   103.810 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-006 (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 = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.373  hours
    Half-Life from Model Lake :      142.6  hours   (5.94 days)

 Removal In Wastewater Treatment:
    Total removal:              15.77  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:               13.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.6            2.49e+003    1000       
   Water     34.9            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 378 hr

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