ChemSpider 2D Image | 3-(5-fluoro-2-nitrophenoxymethyl)-4-methoxybenzaldehyde | C15H12FNO5

3-(5-fluoro-2-nitrophenoxymethyl)-4-methoxybenzaldehyde

  • Molecular FormulaC15H12FNO5
  • Average mass305.258 Da
  • Monoisotopic mass305.069946 Da
  • ChemSpider ID736729

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

3-(5-fluoro-2-nitrophenoxymethyl)-4-methoxybenzaldehyde
3-[(5-Fluor-2-nitrophenoxy)methyl]-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-[(5-Fluoro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-[(5-Fluoro-2-nitrophénoxy)méthyl]-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
438218-86-1 [RN]
Benzaldehyde, 3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxy- [ACD/Index Name]
3-((5-Fluoro-2-nitrophenoxy)methyl)-4-methoxybenzaldehyde
3-({5-fluoro-2-nitrophenoxy}methyl)-4-methoxybenzaldehyde
3-(5-Fluoro-2-nitrophenoxymethyl)-4-methoxy-
3-(5-Fluoro-2-nitrophenoxymethyl)-4-methoxy-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922502 [DBID]
MFCD02090904 [DBID]
ZINC00374063 [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: 468.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.3±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.07
    ACD/KOC (pH 5.5): 1837.79
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.07
    ACD/KOC (pH 7.4): 1837.79
    Polar Surface Area: 81 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 225.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 4.24E-006 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):  3.942
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0356
   Biowin2 (Non-Linear Model)     :   0.0636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8541  (months      )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4296
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4411
 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):  0.000565 Pa (4.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3989 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 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 = 2.070 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.827E+005  hours   (7611 days)
    Half-Life from Model Lake : 1.993E+006  hours   (8.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0279          7.25         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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