ChemSpider 2D Image | MFCD02227273 | C17H22N6O4

MFCD02227273

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID2390101

More details:






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

1H-Purine-2,6-dione, 8-hydrazinyl-3,7-dihydro-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl- [ACD/Index Name]
8-Hydrazino-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Hydrazino-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Hydrazino-7-[2-hydroxy-3-(2-méthylphénoxy)propyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02227273
333305-32-1 [RN]
8-hydrazinyl-7-(2-hydroxy-3-(o-tolyloxy)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-hydrazinyl-7-(2-hydroxy-3-(o-tolyloxy)propyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
8-hydrazinyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

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

BAS 02073066 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 653.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.9±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 102.38
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 106.61
Polar Surface Area: 126 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 254.9±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-018  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  1008
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54156 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 :   1.63E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -21.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9146
   Biowin2 (Non-Linear Model)     :   0.8369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2950
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1204
 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):  6.31E-013 Pa (4.73E-015 mm Hg)
  Log Koa (Koawin est  ): 21.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E+006 
       Octanol/air (Koa) model:  2.07E+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 =  83.1813 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 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    :  15.08
      Log Koc:  1.179 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.95E+019  hours   (2.896E+018 days)
    Half-Life from Model Lake : 7.582E+020  hours   (3.159E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.25e-008       3.09         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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