ChemSpider 2D Image | 3-Cyclohexyl-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(4-fluorobenzyl)thiourea | C26H30FN3OS

3-Cyclohexyl-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(4-fluorobenzyl)thiourea

  • Molecular FormulaC26H30FN3OS
  • Average mass451.599 Da
  • Monoisotopic mass451.209351 Da
  • ChemSpider ID2423279

More details:

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

3-Cyclohexyl-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-1-(4-fluorbenzyl)thioharnstoff [German] [ACD/IUPAC Name]
3-Cyclohexyl-1-[(6,7-diméthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-1-(4-fluorobenzyl)thiourée [French] [ACD/IUPAC Name]
3-Cyclohexyl-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(4-fluorobenzyl)thiourea [ACD/IUPAC Name]
Thiourea, N'-cyclohexyl-N-[(1,2-dihydro-6,7-dimethyl-2-oxo-3-quinolinyl)methyl]-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]

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

ASN 03366562 [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: 1.642
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8562.72
ACD/KOC (pH 5.5): 22727.45
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8561.51
ACD/KOC (pH 7.4): 22724.21
Polar Surface Area: 76 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 360.9±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.008313
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -12.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2522
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2313
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 18.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  1.69E+006 
   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 = 342.7413 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.469 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    :  1.109E+005
      Log Koc:  5.045 

 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 = 4.028 (BCF = 1.066e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+011  hours   (1.056E+010 days)
    Half-Life from Model Lake : 2.764E+012  hours   (1.152E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.000312        0.546        1000       
   Water     1.09            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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