ChemSpider 2D Image | 3-Cyclohexyl-1-[3-(diethylamino)propyl]-1-[(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea | C25H38N4O3

3-Cyclohexyl-1-[3-(diethylamino)propyl]-1-[(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea

  • Molecular FormulaC25H38N4O3
  • Average mass442.594 Da
  • Monoisotopic mass442.294403 Da
  • ChemSpider ID2445863

More details:

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

3-Cyclohexyl-1-[3-(diethylamino)propyl]-1-[(6-methoxy-2-oxo-1,2-dihydro-3-chinolinyl)methyl]harnstoff [German] [ACD/IUPAC Name]
3-Cyclohexyl-1-[3-(diéthylamino)propyl]-1-[(6-méthoxy-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]urée [French] [ACD/IUPAC Name]
3-Cyclohexyl-1-[3-(diethylamino)propyl]-1-[(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea [ACD/IUPAC Name]
Urea, N'-cyclohexyl-N-[3-(diethylamino)propyl]-N-[(1,2-dihydro-6-methoxy-2-oxo-3-quinolinyl)methyl]- [ACD/Index Name]
1-CYCLOHEXYL-3-[3-(DIETHYLAMINO)PROPYL]-3-[(6-METHOXY-2-OXO-1H-QUINOLIN-3-YL)METHYL]UREA

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

ASN 05112844 [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: 675.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.5±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 6.95
Polar Surface Area: 74 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 383.1±5.0 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-015  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  0.4804
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2857 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 :   9.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -18.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.3636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8539  (months      )
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0721
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6318
 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):  7.89E-010 Pa (5.92E-012 mm Hg)
  Log Koa (Koawin est  ): 22.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E+003 
       Octanol/air (Koa) model:  9.2E+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 = 191.3783 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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    :  1.931E+004
      Log Koc:  4.286 

 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 = 2.490 (BCF = 309.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+017  hours   (5.696E+015 days)
    Half-Life from Model Lake : 1.491E+018  hours   (6.214E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.24e-008       0.805        1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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