ChemSpider 2D Image | 7-(4-Bromophenyl)-1,3,8-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C16H14BrN5O2

7-(4-Bromophenyl)-1,3,8-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC16H14BrN5O2
  • Average mass388.219 Da
  • Monoisotopic mass387.033081 Da
  • ChemSpider ID4457704

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 7-(4-bromophenyl)-1,3,8-trimethyl- [ACD/Index Name]
7-(4-Bromophenyl)-1,3,8-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
7-(4-Bromophényl)-1,3,8-triméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
7-(4-Bromphenyl)-1,3,8-trimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
2-(4-Bromo-phenyl)-1,5,7-trimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
7-(4-bromophenyl)-1,3,8-trimethyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione

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

A3821/0162259 [DBID]
ZINC04625376 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 18.52
ACD/KOC (pH 5.5): 150.97
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 149.86
ACD/KOC (pH 7.4): 1221.68
Polar Surface Area: 63 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 228.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-014  (Modified Grain method)
    Subcooled liquid VP: 3.11E-011 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):  4.601
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.829E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4529
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.1356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2307
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1202
 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):  4.15E-009 Pa (3.11E-011 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  723 
       Octanol/air (Koa) model:  4.3E+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 =   4.2376 E-12 cm3/molecule-sec
      Half-Life =     2.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.289 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    :  241.4
      Log Koc:  2.383 

 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 = 1.917 (BCF = 82.55)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+011  hours   (1.368E+010 days)
    Half-Life from Model Lake : 3.581E+012  hours   (1.492E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000895        60.6         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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