ChemSpider 2D Image | MFCD01876529 | C20H25N7O6

MFCD01876529

  • Molecular FormulaC20H25N7O6
  • Average mass459.456 Da
  • Monoisotopic mass459.186646 Da
  • ChemSpider ID2379508

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)- [ACD/Index Name]
7-[2-Hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-3-(4-nitrophénoxy)propyl]-3-méthyl-8-(4-méthyl-1-pipérazinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
MFCD01876529
332103-55-6 [RN]
7-(2-hydroxy-3-(4-nitrophenoxy)propyl)-3-methyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
7-(2-hydroxy-3-(4-nitrophenoxy)propyl)-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1h-purine-2,6-dione
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

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

BAS 01122532 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.714
    Molar Refractivity: 115.7±0.5 cm3
    #H bond acceptors: 13
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): -1.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.11
    Polar Surface Area: 149 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 294.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  784.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-023  (Modified Grain method)
    Subcooled liquid VP: 1.58E-019 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):  116.3
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6296.2 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 :   8.28E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -23.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1039
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6065  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7070  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3517
 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):  2.11E-017 Pa (1.58E-019 mm Hg)
  Log Koa (Koawin est  ): 24.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+011 
       Octanol/air (Koa) model:  4.27E+011 
   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 = 168.8153 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 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    :  38.82
      Log Koc:  1.589 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+022  hours   (6.315E+020 days)
    Half-Life from Model Lake : 1.653E+023  hours   (6.89E+021 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       1.21e-005       1.52         1000       
   Water     49.7            4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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