ChemSpider 2D Image | 1-[2-Hydroxy-3-propyl-4-(4-{2-[4-(2H-tetrazol-5-yl)butyl]-2H-tetrazol-5-yl}butoxy)phenyl]ethanone | C21H30N8O3

1-[2-Hydroxy-3-propyl-4-(4-{2-[4-(2H-tetrazol-5-yl)butyl]-2H-tetrazol-5-yl}butoxy)phenyl]ethanone

  • Molecular FormulaC21H30N8O3
  • Average mass442.515 Da
  • Monoisotopic mass442.244080 Da
  • ChemSpider ID114724

More details:

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

1-[2-Hydroxy-3-propyl-4-(4-{2-[4-(2H-tetrazol-5-yl)butyl]-2H-tetrazol-5-yl}butoxy)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[2-Hydroxy-3-propyl-4-(4-{2-[4-(2H-tetrazol-5-yl)butyl]-2H-tetrazol-5-yl}butoxy)phenyl]ethanone [ACD/IUPAC Name]
1-[2-Hydroxy-3-propyl-4-(4-{2-[4-(2H-tétrazol-5-yl)butyl]-2H-tétrazol-5-yl}butoxy)phényl]éthanone [French] [ACD/IUPAC Name]
122009-61-4 [RN]
Ethanone, 1-[2-hydroxy-3-propyl-4-[4-[2-[4-(2H-tetrazol-5-yl)butyl]-2H-tetrazol-5-yl]butoxy]phenyl]- [ACD/Index Name]
1-(2-Hydroxy-3-propyl-4-(4-(2-(4-(1H-tetrazol-5-yl)butyl)2H-tetrazol-5-yl)butoxy)phenyl)
1-[2-Hydroxy-3-propyl-4-(4-{2-[4-(1H-tetrazol-5-yl)-butyl]-2H-tetrazol-5-yl}-butoxy)-phenyl]-ethanone(LY203647)
1-[2-hydroxy-3-propyl-4-[4-[2-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]butoxy]phenyl]ethanone
Ethanone, 1-(2-hydroxy-3-propyl-4-(4-(2-(4-(1H-tetrazol-5-yl)butyl)-2H-tetrazol-5-yl)butoxy)phenyl)-
ly203647

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

LY 203647 [DBID]
LY-203647 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 385.0±35.7 °C
Index of Refraction: 1.651
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 55.10
ACD/KOC (pH 5.5): 484.65
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 21.47
Polar Surface Area: 145 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 327.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 6.49E-013 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):  8.859
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1094.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9554
   Biowin2 (Non-Linear Model)     :   0.7613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9725  (months      )
   Biowin4 (Primary Survey Model) :   3.0983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0311
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1695
 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):  8.65E-011 Pa (6.49E-013 mm Hg)
  Log Koa (Koawin est  ): 16.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+004 
       Octanol/air (Koa) model:  9.06E+003 
   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 = 221.4212 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.039E+007
      Log Koc:  7.017 

 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 = 1.032 (BCF = 10.77)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.494E+011  hours   (3.539E+010 days)
    Half-Life from Model Lake : 9.266E+012  hours   (3.861E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0119          1.16         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.654           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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