Found 89 results

Search term: MF = 'C_{25}H_{27}N_{9}O'
ChemSpider 2D Image | 1-(2-{4-[5-(2-Methyl-2H-tetrazol-5-yl)-1-(4-pyridinyl)-1H-indol-3-yl]-3,6-dihydro-1(2H)-pyridinyl}ethyl)-2-imidazolidinone | C25H27N9O

1-(2-{4-[5-(2-Methyl-2H-tetrazol-5-yl)-1-(4-pyridinyl)-1H-indol-3-yl]-3,6-dihydro-1(2H)-pyridinyl}ethyl)-2-imidazolidinone

  • Molecular FormulaC25H27N9O
  • Average mass469.542 Da
  • Monoisotopic mass469.233856 Da
  • ChemSpider ID8044987

More details:

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

1-(2-{4-[5-(2-Methyl-2H-tetrazol-5-yl)-1-(4-pyridinyl)-1H-indol-3-yl]-3,6-dihydro-1(2H)-pyridinyl}ethyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(2-{4-[5-(2-Methyl-2H-tetrazol-5-yl)-1-(4-pyridinyl)-1H-indol-3-yl]-3,6-dihydro-1(2H)-pyridinyl}ethyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(2-{4-[5-(2-Méthyl-2H-tétrazol-5-yl)-1-(4-pyridinyl)-1H-indol-3-yl]-3,6-dihydro-1(2H)-pyridinyl}éthyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
2-Imidazolidinone, 1-[2-[3,6-dihydro-4-[5-(2-methyl-2H-tetrazol-5-yl)-1-(4-pyridinyl)-1H-indol-3-yl]-1(2H)-pyridinyl]ethyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.759
Molar Refractivity: 134.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 4.35
ACD/KOC (pH 7.4): 64.53
Polar Surface Area: 97 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 326.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-017  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  63.94
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.527E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -24.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1642
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6925  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5333
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0623
 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):  1.22E-011 Pa (9.15E-014 mm Hg)
  Log Koa (Koawin est  ): 26.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+005 
       Octanol/air (Koa) model:  2.62E+013 
   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 = 359.0897 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.446 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.192E+008
      Log Koc:  8.076 

 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 = 0.421 (BCF = 2.638)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+023  hours   (7.985E+021 days)
    Half-Life from Model Lake : 2.091E+024  hours   (8.711E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.05e-012       0.216        1000       
   Water     38.3            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 2.02e+003 hr

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