ChemSpider 2D Image | 4-Hydroxy Valsartan | C24H29N5O4

4-Hydroxy Valsartan

  • Molecular FormulaC24H29N5O4
  • Average mass451.518 Da
  • Monoisotopic mass451.221954 Da
  • ChemSpider ID8087298

  • defined stereocentres - 1 of 2 defined stereocentres

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

188259-69-0 [RN]
4-Hydroxy Valsartan
L-Valine, N-(4-hydroxy-1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
N-(1-oxo-4-hydroxypentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-L-valine
N-(4-Hydroxypentanoyl)-N-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-L-valin [German] [ACD/IUPAC Name]
N-(4-Hydroxypentanoyl)-N-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-L-valine [ACD/IUPAC Name]
N-(4-Hydroxypentanoyl)-N-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-L-valine [French] [ACD/IUPAC Name]
Valery 4-Hydroxy Valsartan
VALERYL-4-HYDROXYVALSARTAN
(2S)-2-(4-hydroxy-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)-3-methylbutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N891C54AXX [DBID]
UNII:N891C54AXX [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: 733.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.4±3.0 kJ/mol
    Flash Point: 397.6±35.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 132 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 357.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-020  (Modified Grain method)
    Subcooled liquid VP: 5.54E-017 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):  22.95
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2227.6 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 :   6.64E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.294E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -20.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.7406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8673
 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):  7.39E-015 Pa (5.54E-017 mm Hg)
  Log Koa (Koawin est  ): 22.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+008 
       Octanol/air (Koa) model:  1.16E+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 =  50.1292 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.560 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    :  4.791E+004
      Log Koc:  4.680 

 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+019  hours   (7.807E+017 days)
    Half-Life from Model Lake : 2.044E+020  hours   (8.517E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2.37e-005       5.12         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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