ChemSpider 2D Image | 2,2,2-Trifluoro-N-(2-iodo-4-nitrophenyl)acetamide | C8H4F3IN2O3

2,2,2-Trifluoro-N-(2-iodo-4-nitrophenyl)acetamide

  • Molecular FormulaC8H4F3IN2O3
  • Average mass360.029 Da
  • Monoisotopic mass359.921875 Da
  • ChemSpider ID5447189

More details:

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

2,2,2-Trifluor-N-(2-iod-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(2-iodo-4-nitrophenyl)acetamide [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(2-iodo-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2,2-trifluoro-N-(2-iodo-4-nitrophenyl)- [ACD/Index Name]
183989-84-6 [RN]
2,2,2-trifluoro-N-{4-nitro-2-iodophenyl}acetamide
AC1OFF49
AG-B-83662
AGN-PC-0LWMP0
CTK7F4533
More...

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

AI-942/42301842 [DBID]
ZINC04099315 [DBID]

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

    Density: 2.1±0.1 g/cm3
    Boiling Point: 389.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.3±27.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.43
    ACD/KOC (pH 5.5): 1002.07
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 90.00
    ACD/KOC (pH 7.4): 824.08
    Polar Surface Area: 75 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 172.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-007  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  3.391
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7978
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7272
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2321
 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):  0.000971 Pa (7.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5126 E-12 cm3/molecule-sec
      Half-Life =    20.866 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.2
      Log Koc:  2.505 

 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 = 1.834 (BCF = 68.31)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+007  hours   (1.043E+006 days)
    Half-Life from Model Lake :  2.73E+008  hours   (1.137E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       9.59e-005       501          1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

    Click to predict properties on the Chemicalize site


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