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Search term: MF = 'C_{23}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | N-{[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-dimethoxybenzamide | C23H18FN3O4S

N-{[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-dimethoxybenzamide

  • Molecular FormulaC23H18FN3O4S
  • Average mass451.470 Da
  • Monoisotopic mass451.100189 Da
  • ChemSpider ID968257

More details:

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

Benzamide, N-[[[2-(3-fluorophenyl)-5-benzoxazolyl]amino]thioxomethyl]-3,4-dimethoxy- [ACD/Index Name]
N-{[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-{[2-(3-Fluorophényl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-{[2-(3-Fluorphenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxy-benzoyl)-3-[2-(3-fluoro-phenyl)-benzooxazol-5-yl]-thiourea
428446-01-9 [RN]
AGN-PC-0K12FB
AKOS000472301
GPEIRANKFVTJRP-UHFFFAOYSA-N
MolPort-001-984-216
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15430060 [DBID]
BAS 02818835 [DBID]
ZINC00881655 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 122.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 331.01
    ACD/KOC (pH 5.5): 2212.97
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 289.37
    ACD/KOC (pH 7.4): 1934.60
    Polar Surface Area: 118 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 326.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-015  (Modified Grain method)
    Subcooled liquid VP: 3.55E-012 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):  0.1151
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00071235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -16.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0571
 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):  4.73E-010 Pa (3.55E-012 mm Hg)
  Log Koa (Koawin est  ): 20.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E+003 
       Octanol/air (Koa) model:  1.69E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7252 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.811E+005
      Log Koc:  5.258 

 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 = 2.999 (BCF = 998.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.554E+014  hours   (2.314E+013 days)
    Half-Life from Model Lake : 6.059E+015  hours   (2.524E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.72e-006       3.35         1000       
   Water     3.21            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  9.93            3.89e+004    0          
     Persistence Time: 9.03e+003 hr

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