ChemSpider 2D Image | (1Z)-2,2,2-Trifluoro-1-(4-methylphenyl)-N-{[(4-methylphenyl)sulfonyl]oxy}ethanimine | C16H14F3NO3S

(1Z)-2,2,2-Trifluoro-1-(4-methylphenyl)-N-{[(4-methylphenyl)sulfonyl]oxy}ethanimine

  • Molecular FormulaC16H14F3NO3S
  • Average mass357.348 Da
  • Monoisotopic mass357.064636 Da
  • ChemSpider ID9877896

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-2,2,2-Trifluor-1-(4-methylphenyl)-N-{[(4-methylphenyl)sulfonyl]oxy}ethanimin [German] [ACD/IUPAC Name]
(1Z)-2,2,2-Trifluoro-1-(4-methylphenyl)-N-{[(4-methylphenyl)sulfonyl]oxy}ethanimine [ACD/IUPAC Name]
(1Z)-2,2,2-Trifluoro-1-(4-méthylphényl)-N-{[(4-méthylphényl)sulfonyl]oxy}éthanimine [French] [ACD/IUPAC Name]
[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
1645280-15-4 [RN]
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime
87736-79-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 193.8±30.7 °C
Index of Refraction: 1.527
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2442.75
ACD/KOC (pH 5.5): 9260.61
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2442.75
ACD/KOC (pH 7.4): 9260.61
Polar Surface Area: 64 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 37.0±7.0 dyne/cm
Molar Volume: 277.0±7.0 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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.6329
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1663
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 8.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4669 E-12 cm3/molecule-sec
      Half-Life =     1.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.186E+005
      Log Koc:  5.622 

 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 = 2.858 (BCF = 721.3)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      815.7  hours   (33.99 days)
    Half-Life from Model Lake :       9057  hours   (377.4 days)

 Removal In Wastewater Treatment:
    Total removal:              62.18  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.58  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           34.4         1000       
   Water     4.8             4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  9.75            3.89e+004    0          
     Persistence Time: 5.78e+003 hr

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