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Search term: MF = 'C_{10}H_{7}F_{3}N_{2}OS'
ChemSpider 2D Image | 2-Thioxo-3-[2-(trifluoromethyl)phenyl]-4-imidazolidinone | C10H7F3N2OS

2-Thioxo-3-[2-(trifluoromethyl)phenyl]-4-imidazolidinone

  • Molecular FormulaC10H7F3N2OS
  • Average mass260.236 Da
  • Monoisotopic mass260.023102 Da
  • ChemSpider ID1905236

More details:

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

2-mercapto-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-4H-imidazol-4-one
2-Thioxo-3-[2-(trifluormethyl)phenyl]-4-imidazolidinon [German] [ACD/IUPAC Name]
2-Thioxo-3-[2-(trifluoromethyl)phenyl]-4-imidazolidinone [ACD/IUPAC Name]
2-Thioxo-3-[2-(trifluorométhyl)phényl]-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 2-thioxo-3-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-mercapto-3-(4-methoxyphenyl)-5-methyl-3,5-dihydro-4H-imidazol-4-one
2-sulfanyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-5-one
852389-02-7 [RN]
MFCD06655456 [MDL number]

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

ZINC03440592 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 301.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.1±30.7 °C
Index of Refraction: 1.606
Molar Refractivity: 58.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 139.01
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.92
ACD/KOC (pH 7.4): 138.94
Polar Surface Area: 64 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 169.1±5.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  299.3
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -4.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5235
   Biowin2 (Non-Linear Model)     :   0.2742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0027  (months      )
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8014
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 7.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  2.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.000208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6651 E-12 cm3/molecule-sec
      Half-Life =     1.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.9
      Log Koc:  2.017 

 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 = 0.960 (BCF = 9.115)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2838  hours   (118.2 days)
    Half-Life from Model Lake : 3.109E+004  hours   (1296 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.657           38.5         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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