ChemSpider 2D Image | Methyl 3-(4-fluoro-2-nitrophenoxy)-2-thiophenecarboxylate | C12H8FNO5S

Methyl 3-(4-fluoro-2-nitrophenoxy)-2-thiophenecarboxylate

  • Molecular FormulaC12H8FNO5S
  • Average mass297.259 Da
  • Monoisotopic mass297.010712 Da
  • ChemSpider ID2055749

More details:

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

2-Thiophenecarboxylic acid, 3-(4-fluoro-2-nitrophenoxy)-, methyl ester [ACD/Index Name]
3-(4-Fluoro-2-nitrophénoxy)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(4-fluoro-2-nitrophenoxy)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-(4-fluor-2-nitrophenoxy)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
303152-16-1 [RN]
Methyl 3-(4-Fluoro-2-Nitro-2-Nitrophenoxy)-2-Thiophenecarboxylate
Methyl 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylate
MFCD00214991 [MDL number]

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

MLS000539920 [DBID]
SMR000125378 [DBID]
ZINC00167332 [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: 388.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±27.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.73
    ACD/KOC (pH 5.5): 849.11
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.73
    ACD/KOC (pH 7.4): 849.11
    Polar Surface Area: 110 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 203.4±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  17.9
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -7.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2029
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.6300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2380
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4152
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8648 E-12 cm3/molecule-sec
      Half-Life =     2.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1270
      Log Koc:  3.104 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.520 (BCF = 33.12)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+005  hours   (2.214E+004 days)
    Half-Life from Model Lake : 5.796E+006  hours   (2.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0104          52.8         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.216           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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