Found 113 results

Search term: MF = 'C_{12}H_{15}N_{7}O_{3}'
ChemSpider 2D Image | 2-(1,6,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)acetohydrazide | C12H15N7O3

2-(1,6,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)acetohydrazide

  • Molecular FormulaC12H15N7O3
  • Average mass305.293 Da
  • Monoisotopic mass305.123627 Da
  • ChemSpider ID17486044

More details:

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

2-(1,6,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)acetohydrazid [German] [ACD/IUPAC Name]
2-(1,6,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)acetohydrazide [ACD/IUPAC Name]
2-(1,6,7-Triméthyl-2,4-dioxo-1,2,3,4-tétrahydro-8H-imidazo[2,1-f]purin-8-yl)acétohydrazide [French] [ACD/IUPAC Name]
8H-Imidazo[2,1-f]purine-8-acetic acid, 1,2,3,4-tetrahydro-1,6,7-trimethyl-2,4-dioxo-, hydrazide [ACD/Index Name]
8H-imidazo[2,1-f]purine-8-acetic acid, 1,2-dihydro-4-hydroxy-1,6,7-trimethyl-2-oxo-, hydrazide
(2,3,7-Trimethyl-4,6-dioxo-4,5,6,7-tetrahydro-1,3a,5,7,8-pentaaza-cyclopenta[a]inden-1-yl)-acetic acid hydrazide
2-(4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetohydrazide
2-(4-hydroxy-1,6,7-trimethyl-2-oxo-1,2-dihydro-8H-imidazo[2,1-f]purin-8-yl)acetohydrazide
919737-40-9 [RN]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.819
    Molar Refractivity: 75.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.05
    ACD/LogD (pH 5.5): -2.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.06
    Polar Surface Area: 127 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 79.8±7.0 dyne/cm
    Molar Volume: 172.8±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  704.8
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.874E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -20.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7120
   Biowin2 (Non-Linear Model)     :   0.4606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0390
 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):  2.25E-011 Pa (1.69E-013 mm Hg)
  Log Koa (Koawin est  ): 20.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+005 
       Octanol/air (Koa) model:  1.15E+008 
   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 =  11.6507 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.017 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    :  13.98
      Log Koc:  1.146 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+019  hours   (1.053E+018 days)
    Half-Life from Model Lake : 2.758E+020  hours   (1.149E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.97e-009       22           1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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