ChemSpider 2D Image | 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA | C23H26ClN5O3

3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA

  • Molecular FormulaC23H26ClN5O3
  • Average mass455.937 Da
  • Monoisotopic mass455.172424 Da
  • ChemSpider ID5022697

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
3-(2-Chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methyl-2-butanyl]amino}-4-pyrimidinyl)-1-(4-methoxyphenyl)urea [ACD/IUPAC Name]
3-(2-Chlorophényl)-1-(2-{[(2S)-3-hydroxy-3-méthyl-2-butanyl]amino}-4-pyrimidinyl)-1-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-1-(2-{[(2S)-3-hydroxy-3-methyl-2-butanyl]amino}-4-pyrimidinyl)-1-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N'-(2-chlorophenyl)-N-[2-[[(1S)-2-hydroxy-1,2-dimethylpropyl]amino]-4-pyrimidinyl]-N-(4-methoxyphenyl)- [ACD/Index Name]
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
LIB

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: 1.667
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.29
ACD/KOC (pH 5.5): 1345.54
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 169.11
ACD/KOC (pH 7.4): 1368.35
Polar Surface Area: 100 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 340.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-016  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  0.1437
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.014E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -15.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0623
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4998
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4387
 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):  9.33E-012 Pa (7E-014 mm Hg)
  Log Koa (Koawin est  ): 20.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+005 
       Octanol/air (Koa) model:  6.46E+007 
   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 = 126.4768 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5580
      Log Koc:  3.747 

 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 = 2.887 (BCF = 770.4)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.942E+014  hours   (1.226E+013 days)
    Half-Life from Model Lake : 3.209E+015  hours   (1.337E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000151        2.03         1000       
   Water     3.41            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.61            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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