ChemSpider 2D Image | 1-(3-Chloro-4-methylphenyl)-3-(4-fluorobenzyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide | C19H18ClFN2O3S

1-(3-Chloro-4-methylphenyl)-3-(4-fluorobenzyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide

  • Molecular FormulaC19H18ClFN2O3S
  • Average mass408.874 Da
  • Monoisotopic mass408.071075 Da
  • ChemSpider ID18475645

More details:

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

1-(3-Chlor-4-methylphenyl)-3-(4-fluorbenzyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-on-5,5-dioxid [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)-3-(4-fluorobenzyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazol-2(3H)-one, 1-(3-chloro-4-methylphenyl)-3-[(4-fluorophenyl)methyl]tetrahydro-, 5,5-dioxide [ACD/Index Name]
5,5-Dioxyde de 1-(3-chloro-4-méthylphényl)-3-(4-fluorobenzyl)tétrahydro-1H-thiéno[3,4-d]imidazol-2(3H)-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.6±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 409.58
ACD/KOC (pH 5.5): 2579.37
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.58
ACD/KOC (pH 7.4): 2579.38
Polar Surface Area: 66 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 283.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-011  (Modified Grain method)
    Subcooled liquid VP: 6.55E-009 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):  39.37
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.600E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -11.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3849
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3731
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7744
 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):  8.73E-007 Pa (6.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9761 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.167E+004
      Log Koc:  4.336 

 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 = 0.955 (BCF = 9.021)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+010  hours   (1.473E+009 days)
    Half-Life from Model Lake : 3.855E+011  hours   (1.606E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       2.67e-005       6.42         1000       
   Water     19.4            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 3.45e+003 hr

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