ChemSpider 2D Image | 2-Methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene | C9H7F4NO3

2-Methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene

  • Molecular FormulaC9H7F4NO3
  • Average mass253.150 Da
  • Monoisotopic mass253.036209 Da
  • ChemSpider ID107047

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

248-896-4 [EINECS]
28202-30-4 [RN]
2-Methyl-4-nitro-1-(1,1,2,2-tetrafluorethoxy)benzol [German] [ACD/IUPAC Name]
2-Methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene [ACD/IUPAC Name]
2-Méthyl-4-nitro-1-(1,1,2,2-tétrafluoroéthoxy)benzène [French] [ACD/IUPAC Name]
2-Methyl-4-nitrophenyl 1,1,2,2-tetrafluoroethyl ether
Benzene, 2-methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)- [ACD/Index Name]
2-(1,1,2,2-Tetrafluoroethoxy)-5-nitrotoluene
2-TETRAFLUOROETHOXY-5-NITROTOLUENE
Benzene,2-methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02563273 [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: 282.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 124.8±27.3 °C
    Index of Refraction: 1.461
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.54
    ACD/KOC (pH 5.5): 1502.68
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.54
    ACD/KOC (pH 7.4): 1502.68
    Polar Surface Area: 55 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 180.3±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00824  (Modified Grain method)
    Subcooled liquid VP: 0.0171 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):  5.661
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -2.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3246
   Biowin2 (Non-Linear Model)     :   0.1200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1251  (months      )
   Biowin4 (Primary Survey Model) :   3.2293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1192
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3581
 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):  2.28 Pa (0.0171 mm Hg)
  Log Koa (Koawin est  ): 6.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  9.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4309 E-12 cm3/molecule-sec
      Half-Life =     3.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2901
      Log Koc:  3.463 

 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 = 2.197 (BCF = 157.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.86  hours   (1.411 days)
    Half-Life from Model Lake :      502.8  hours   (20.95 days)

 Removal In Wastewater Treatment:
    Total removal:              21.53  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.04  percent
    Total to Air:                1.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            74.8         1000       
   Water     12.4            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  2.05            1.3e+004     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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