ChemSpider 2D Image | Darusentan | C22H22N2O6

Darusentan

  • Molecular FormulaC22H22N2O6
  • Average mass410.420 Da
  • Monoisotopic mass410.147797 Da
  • ChemSpider ID154336
  • defined stereocentres - 1 of 1 defined stereocentres


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(2S)-2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]-3-methoxy-3,3-diphenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]-3-methoxy-3,3-diphenylpropansäure [German] [ACD/IUPAC Name]
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
171714-84-4 [RN]
Acide (2S)-2-[(4,6-diméthoxy-2-pyrimidinyl)oxy]-3-méthoxy-3,3-diphénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-β-methoxy-β-phenyl-, (αS)- [ACD/Index Name]
darusentan [French] [INN]
Darusentan [Wiki]
darusentán [Spanish] [INN]
darusentanum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33JD57L6RW [DBID]
7838 [DBID]
HMR-4005 [DBID]
LU 135252 [DBID]
LU-135252 [DBID]
UNII:33JD57L6RW [DBID]
UNII-33JD57L6RW [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 309.0±32.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.90
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.33
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.20
    Polar Surface Area: 100 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 323.4±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) =  4.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
        Subcooled liquid VP: 3.38E-009 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):  1.699
           log Kow used: 4.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  236.22 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.44E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.866E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.20  (KowWin est)
      Log Kaw used:  -13.001  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.201
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7455
       Biowin2 (Non-Linear Model)     :   0.9532
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3056  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7191  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3680
       Biowin6 (MITI Non-Linear Model):   0.0661
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0525
     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):  4.51E-007 Pa (3.38E-009 mm Hg)
      Log Koa (Koawin est  ): 17.201
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.66 
           Octanol/air (Koa) model:  3.9E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 234.0730 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.548 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1231
          Log Koc:  3.090 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 4.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.861E+011  hours   (2.026E+010 days)
        Half-Life from Model Lake : 5.303E+012  hours   (2.21E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              39.94  percent
        Total biodegradation:        0.40  percent
        Total sludge adsorption:    39.54  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       6.91e-006       1.1          1000       
       Water     10.6            900          1000       
       Soil      85.4            1.8e+003     1000       
       Sediment  4               8.1e+003     0          
         Persistence Time: 1.92e+003 hr
    
    
    
    
                        

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