1,7-Dimethyl-8-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

Molecular FormulaC₂₄H₂₉N₇O₂
Average mass447.533 Da
Monoisotopic mass447.238281 Da
ChemSpider ID21034143

- Double-bond stereo

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Names and Synonyms

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

1,7-Dimethyl-8-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]

1,7-Dimethyl-8-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]

1,7-Diméthyl-8-(2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}éthyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]

1H-imidazo[2,1-f]purin-2(8H)-one, 4-hydroxy-1,7-dimethyl-8-[2-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]ethyl]-

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,7-dimethyl-8-[2-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]ethyl]- [ACD/Index Name]

(E)-8-(2-(4-cinnamylpiperazin-1-yl)ethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

4,7-dimethyl-6-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]purino[7,8-a]imidazole-1,3-dione

4-hydroxy-1,7-dimethyl-8-(2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)-1H-imidazo[2,1-f]purin-2(8H)-one

951965-21-2 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.695
Molar Refractivity:	127.6±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.98
ACD/LogD (pH 5.5):	-1.52
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	1.24
ACD/BCF (pH 7.4):	3.10
ACD/KOC (pH 7.4):	42.95
Polar Surface Area:	78 Å²
Polarizability:	50.6±0.5 10^-24cm³
Surface Tension:	57.2±7.0 dyne/cm
Molar Volume:	332.2±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-019  (Modified Grain method)
    Subcooled liquid VP: 2.79E-015 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):  5.915
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.996E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -19.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3072
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5639  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4553
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6685
 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):  3.72E-013 Pa (2.79E-015 mm Hg)
  Log Koa (Koawin est  ): 22.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+006 
       Octanol/air (Koa) model:  6.41E+009 
   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 = 257.2058 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.8058 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.941 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.082 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.635E+004
      Log Koc:  4.213 

 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 = 1.485 (BCF = 30.54)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+018  hours   (7.955E+016 days)
    Half-Life from Model Lake : 2.083E+019  hours   (8.679E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.36e-006       0.8          1000       
   Water     8.07            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.98e+003 hr

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1,7-Dimethyl-8-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

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