Found 494 results

Search term: MF = 'C_{23}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | 3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea | C23H18FN3O4S

3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea

  • Molecular FormulaC23H18FN3O4S
  • Average mass451.470 Da
  • Monoisotopic mass451.100189 Da
  • ChemSpider ID2446150

More details:

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

3-(4-Fluorophényl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinoléin-7-yl)méthyl]-1-(2-thiénylméthyl)urée [French] [ACD/IUPAC Name]
3-(4-Fluorophenyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(2-thienylmethyl)urea [ACD/IUPAC Name]
3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea
3-(4-Fluorphenyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]chinolin-7-yl)methyl]-1-(2-thienylmethyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-[(5,6-dihydro-6-oxo-1,3-dioxolo[4,5-g]quinolin-7-yl)methyl]-N'-(4-fluorophenyl)-N-(2-thienylmethyl)- [ACD/Index Name]
3-(4-Fluoro-phenyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-1-thiophen-2-ylmethyl-urea

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

ASN 05114318 [DBID]
MLS000548678 [DBID]
SMR000171018 [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: 718.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 334.12
ACD/KOC (pH 5.5): 2229.53
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 334.04
ACD/KOC (pH 7.4): 2228.95
Polar Surface Area: 108 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 307.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-015  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.9201
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094917 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -19.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6713  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1997
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8448
 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):  1.87E-010 Pa (1.4E-012 mm Hg)
  Log Koa (Koawin est  ): 22.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+004 
       Octanol/air (Koa) model:  2.58E+009 
   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 =  79.3408 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1.386E+004
      Log Koc:  4.142 

 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 = 1.179 (BCF = 15.09)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+018  hours   (8.108E+016 days)
    Half-Life from Model Lake : 2.123E+019  hours   (8.845E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.64e-009       1.24         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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