ChemSpider 2D Image | 1-[(7,8-Dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-[3-(4-morpholinyl)propyl]-3-(2-phenylethyl)thiourea | C28H36N4O2S

1-[(7,8-Dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-[3-(4-morpholinyl)propyl]-3-(2-phenylethyl)thiourea

  • Molecular FormulaC28H36N4O2S
  • Average mass492.676 Da
  • Monoisotopic mass492.255890 Da
  • ChemSpider ID2422404

More details:

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

1-[(7,8-Dimethyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-1-[3-(4-morpholinyl)propyl]-3-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[(7,8-Diméthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-1-[3-(4-morpholinyl)propyl]-3-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
1-[(7,8-Dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-[3-(4-morpholinyl)propyl]-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
Thiourea, N-[(1,2-dihydro-7,8-dimethyl-2-oxo-3-quinolinyl)methyl]-N-[3-(4-morpholinyl)propyl]-N'-(2-phenylethyl)- [ACD/Index Name]

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

ASN 03272682 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 144.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 14.22
ACD/KOC (pH 5.5): 85.14
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 341.86
ACD/KOC (pH 7.4): 2046.33
Polar Surface Area: 89 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 419.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-016  (Modified Grain method)
    Subcooled liquid VP: 7.09E-013 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):  0.3296
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -18.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6728
   Biowin2 (Non-Linear Model)     :   0.3259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1668
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3706
 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):  9.45E-011 Pa (7.09E-013 mm Hg)
  Log Koa (Koawin est  ): 22.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+004 
       Octanol/air (Koa) model:  2.98E+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 = 476.9965 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.145 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    :  9.308E+004
      Log Koc:  4.969 

 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 = 2.351 (BCF = 224.4)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.063E+016  hours   (2.943E+015 days)
    Half-Life from Model Lake : 7.705E+017  hours   (3.21E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       8.55e-008       0.425        1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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