ChemSpider 2D Image | 1-[(6,7-Dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-(4-fluorophenyl)-1-(tetrahydro-2-furanylmethyl)thiourea | C24H26FN3O4S

1-[(6,7-Dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-(4-fluorophenyl)-1-(tetrahydro-2-furanylmethyl)thiourea

  • Molecular FormulaC24H26FN3O4S
  • Average mass471.544 Da
  • Monoisotopic mass471.162811 Da
  • ChemSpider ID2428401

More details:

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

1-[(6,7-Dimethoxy-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-3-(4-fluorphenyl)-1-(tetrahydro-2-furanylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[(6,7-Diméthoxy-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-3-(4-fluorophényl)-1-(tétrahydro-2-furanylméthyl)thiourée [French] [ACD/IUPAC Name]
1-[(6,7-Dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-(4-fluorophenyl)-1-(tetrahydro-2-furanylmethyl)thiourea [ACD/IUPAC Name]
Thiourea, N-[(1,2-dihydro-6,7-dimethoxy-2-oxo-3-quinolinyl)methyl]-N'-(4-fluorophenyl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]

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

ASN 03778754 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.28
ACD/KOC (pH 5.5): 700.41
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.04
ACD/KOC (pH 7.4): 697.89
Polar Surface Area: 104 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 358.2±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  2.809
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -17.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0498
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1986
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2747
 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):  1.3E-009 Pa (9.75E-012 mm Hg)
  Log Koa (Koawin est  ): 20.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  1.75E+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 = 336.8655 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.861 Min
   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    :  4196
      Log Koc:  3.623 

 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 = 1.633 (BCF = 43)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.464E+016  hours   (1.443E+015 days)
    Half-Life from Model Lake : 3.779E+017  hours   (1.575E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.35e-008       0.553        1000       
   Water     6.65            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.202           3.89e+004    0          
     Persistence Time: 6.58e+003 hr

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