ChemSpider 2D Image | 1-[2-(Dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea | C22H25FN4O2

1-[2-(Dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea

  • Molecular FormulaC22H25FN4O2
  • Average mass396.458 Da
  • Monoisotopic mass396.196167 Da
  • ChemSpider ID1197248

More details:






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

1-[2-(Diméthylamino)éthyl]-3-(4-fluorophényl)-1-[(7-méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]urée [French] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-(4-fluorphenyl)-1-[(7-methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-[(1,2-dihydro-7-methyl-2-oxo-3-quinolinyl)methyl]-N-[2-(dimethylamino)ethyl]-N'-(4-fluorophenyl)- [ACD/Index Name]
3-[2-(DIMETHYLAMINO)ETHYL]-1-(4-FLUOROPHENYL)-3-[(7-METHYL-2-OXO-1H-QUINOLIN-3-YL)METHYL]UREA

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

ASN 05114498 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 624.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.5±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 47.19
Polar Surface Area: 65 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 319.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.71E-011 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):  11.56
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.168E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -18.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1916
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0011
 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):  8.95E-009 Pa (6.71E-011 mm Hg)
  Log Koa (Koawin est  ): 21.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  335 
       Octanol/air (Koa) model:  3.75E+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 = 238.4012 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  6.86E+004
      Log Koc:  4.836 

 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 = 1.504 (BCF = 31.95)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+017  hours   (4.187E+015 days)
    Half-Life from Model Lake : 1.096E+018  hours   (4.568E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       6.17e-010       0.702        1000       
   Water     7.9             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.157           3.89e+004    0          
     Persistence Time: 6.04e+003 hr




                    

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