ChemSpider 2D Image | K134 | C22H29N3O4

K134

  • Molecular FormulaC22H29N3O4
  • Average mass399.483 Da
  • Monoisotopic mass399.215820 Da
  • ChemSpider ID8084552

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

189362-06-9 [RN]
1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-{3-[(2-hydroxyquinolin-6-yl)oxy]propyl}urea
1-Cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-{3-[(2-oxo-1,2-dihydro-6-chinolinyl)oxy]propyl}harnstoff [German] [ACD/IUPAC Name]
1-Cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-{3-[(2-oxo-1,2-dihydro-6-quinoléinyl)oxy]propyl}urée [French] [ACD/IUPAC Name]
1-Cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-{3-[(2-oxo-1,2-dihydro-6-quinolinyl)oxy]propyl}urea [ACD/IUPAC Name]
J9J6NK6W4U
K134
K-134
urea, N-cyclopropyl-N-[(1R,2R)-2-hydroxycyclohexyl]-N'-[3-[(2-hydroxy-6-quinolinyl)oxy]propyl]-
Urea, N-cyclopropyl-N'-[3-[(1,2-dihydro-2-oxo-6-quinolinyl)oxy]propyl]-N-[(1R,2R)-2-hydroxycyclohexyl]- [ACD/Index Name]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 731.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 396.2±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.69
ACD/KOC (pH 5.5): 283.07
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.69
ACD/KOC (pH 7.4): 283.02
Polar Surface Area: 91 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 308.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-014 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):  16.33
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.373E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -20.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0581
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3781
 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):  1.53E-012 Pa (1.15E-014 mm Hg)
  Log Koa (Koawin est  ): 22.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+006 
       Octanol/air (Koa) model:  1.5E+010 
   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 =  92.1057 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  48.65
      Log Koc:  1.687 

 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 = 1.352 (BCF = 22.51)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.258E+018  hours   (2.607E+017 days)
    Half-Life from Model Lake : 6.827E+019  hours   (2.844E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       2.26e-007       2.3          1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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