ChemSpider 2D Image | 5-Chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde | C14H7ClF3NO4

5-Chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde

  • Molecular FormulaC14H7ClF3NO4
  • Average mass345.658 Da
  • Monoisotopic mass345.001556 Da
  • ChemSpider ID3953960

More details:

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

5-Chlor-2-[2-nitro-4-(trifluormethyl)phenoxy]benzaldehyd [German] [ACD/IUPAC Name]
5-Chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde [ACD/IUPAC Name]
5-Chloro-2-[2-nitro-4-(trifluorométhyl)phénoxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]- [ACD/Index Name]
944666-96-0 [RN]
VS-13100

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 377.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 181.8±27.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.33
    ACD/KOC (pH 5.5): 3240.39
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.33
    ACD/KOC (pH 7.4): 3240.39
    Polar Surface Area: 72 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 229.0±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-007  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  0.5147
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0084
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0523
 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):  0.00102 Pa (7.64E-006 mm Hg)
  Log Koa (Koawin est  ): 10.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0961 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5152 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7045
      Log Koc:  3.848 

 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 = 2.651 (BCF = 447.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+005  hours   (6080 days)
    Half-Life from Model Lake : 1.592E+006  hours   (6.633E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0121          14.7         1000       
   Water     3.95            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.16            3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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