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ChemSpider 2D Image | KF-26777 | C16H16BrN5O

KF-26777

  • Molecular FormulaC16H16BrN5O
  • Average mass374.235 Da
  • Monoisotopic mass373.053802 Da
  • ChemSpider ID7996665

More details:

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

2-(4-Bromophenyl)-4-propyl-1,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one [ACD/IUPAC Name]
2-(4-Bromophényl)-4-propyl-1,4,7,8-tétrahydro-5H-imidazo[2,1-i]purin-5-one [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-4-propyl-1,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-on [German] [ACD/IUPAC Name]
206129-88-6 [RN]
5H-Imidazo[2,1-i]purin-5-one, 2-(4-bromophenyl)-1,4,7,8-tetrahydro-4-propyl- [ACD/Index Name]
KF-26777 [Wiki]
N33070GI64
2-(4-bromophenyl)-4-propyl-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one
2-(4-bromophenyl)-4-propyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
5H-Imidazo(2,1-i)purin-5-one, 2-(4-bromophenyl)-1,4,7,8-tetrahydro-4-propyl-
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 582.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.9±31.8 °C
Index of Refraction: 1.766
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 24.01
ACD/KOC (pH 5.5): 289.76
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.17
ACD/KOC (pH 7.4): 496.72
Polar Surface Area: 65 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 220.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.85E-008 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):  1.718
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4590
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2361  (months      )
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0629
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1867
 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):  1.18E-005 Pa (8.85E-008 mm Hg)
  Log Koa (Koawin est  ): 17.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7469 E-12 cm3/molecule-sec
      Half-Life =     0.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.19E+005
      Log Koc:  5.076 

 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 = 2.374 (BCF = 236.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.495E+012  hours   (1.873E+011 days)
    Half-Life from Model Lake : 4.903E+013  hours   (2.043E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       1.7e-008        20.1         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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