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ChemSpider 2D Image | 1-[2-Nitro-4-(trifluoromethyl)phenyl]ethanone | C9H6F3NO3

1-[2-Nitro-4-(trifluoromethyl)phenyl]ethanone

  • Molecular FormulaC9H6F3NO3
  • Average mass233.144 Da
  • Monoisotopic mass233.029984 Da
  • ChemSpider ID2021878

More details:






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

1-[2-Nitro-4-(trifluormethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[2-nitro-4-(trifluoromethyl)phenyl]ethan-1-one
1-[2-Nitro-4-(trifluoromethyl)phenyl]ethanone [ACD/IUPAC Name]
1-[2-Nitro-4-(trifluorométhyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-nitro-4-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(2-nitro-4-(trifluoromethyl)phenyl)ethan-1-one
1-(2-Nitro-4-(trifluoromethyl)phenyl)ethanone
128403-22-5 [RN]
2'-Nitro-4'-(trifluoromethyl)acetophenone
2-Nitro-4-(trifluoromethyl)acetophenone
More...

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

Maybridge1_007625 [DBID]
ZINC00109033 [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: 290.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.7±27.3 °C
    Index of Refraction: 1.487
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.90
    ACD/KOC (pH 5.5): 521.56
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.90
    ACD/KOC (pH 7.4): 521.56
    Polar Surface Area: 63 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 166.3±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) =  2.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  281.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  79.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00153  (Modified Grain method)
        Subcooled liquid VP: 0.0051 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):  95.57
           log Kow used: 2.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  89.403 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.36E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.911E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.45  (KowWin est)
      Log Kaw used:  -4.862  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.312
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1821
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9789  (months      )
       Biowin4 (Primary Survey Model) :   3.1064  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0259
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1357
     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):  0.68 Pa (0.0051 mm Hg)
      Log Koa (Koawin est  ): 7.312
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.41E-006 
           Octanol/air (Koa) model:  5.04E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000159 
           Mackay model           :  0.000353 
           Octanol/air (Koa) model:  0.000403 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.1255 E-12 cm3/molecule-sec
          Half-Life =    85.225 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  388.1
          Log Koc:  2.589 
    
     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 = 0.350 (BCF = 2.238)
           log Kow used: 2.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2662  hours   (110.9 days)
        Half-Life from Model Lake : 2.917E+004  hours   (1215 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.98  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.86  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.1             2.05e+003    1000       
       Water     18.3            1.44e+003    1000       
       Soil      80.5            2.88e+003    1000       
       Sediment  0.143           1.3e+004     0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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