ChemSpider 2D Image | (5Z)-1-Cyclohexyl-5-{1-[(4-fluorobenzyl)amino]ethylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H22FN3O3

(5Z)-1-Cyclohexyl-5-{1-[(4-fluorobenzyl)amino]ethylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H22FN3O3
  • Average mass359.395 Da
  • Monoisotopic mass359.164520 Da
  • ChemSpider ID21347633

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-Cyclohexyl-5-{1-[(4-fluorbenzyl)amino]ethyliden}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-1-Cyclohexyl-5-{1-[(4-fluorobenzyl)amino]ethylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-Cyclohexyl-5-{1-[(4-fluorobenzyl)amino]éthylidène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-cyclohexyl-5-[1-[[(4-fluorophenyl)methyl]amino]ethylidene]-, (5Z)- [ACD/Index Name]
(5Z)-1-cyclohexyl-5-[1-[(4-fluorophenyl)methylamino]ethylidene]-1,3-diazinane-2,4,6-trione
(5Z)-3-cyclohexyl-5-{1-[(4-fluorobenzyl)amino]ethylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
585557-63-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.4±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 266.9±7.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-015  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  32.06
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  373.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -14.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0797
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0224  (months      )
   Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0159
 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):  2.57E-010 Pa (1.93E-012 mm Hg)
  Log Koa (Koawin est  ): 16.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  1.27E+004 
   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 = 118.1367 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  7122
      Log Koc:  3.853 

 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 = 1.310 (BCF = 20.41)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.751E+012  hours   (2.396E+011 days)
    Half-Life from Model Lake : 6.274E+013  hours   (2.614E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000791        1.99         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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