ChemSpider 2D Image | N7-((2-Hydroxyethoxy)methyl)guanine | C8H11N5O3

N7-((2-Hydroxyethoxy)methyl)guanine

  • Molecular FormulaC8H11N5O3
  • Average mass225.205 Da
  • Monoisotopic mass225.086182 Da
  • ChemSpider ID415216

More details:

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

2-amino-7-((2-hydroxyethoxy)methyl)-1,7-dihydro-6H-purin-6-one
2-Amino-7-[(2-hydroxyethoxy)methyl]-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-7-[(2-hydroxyethoxy)methyl]-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-7-[(2-hydroxyéthoxy)méthyl]-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,7-dihydro-7-[(2-hydroxyethoxy)methyl]- [ACD/Index Name]
91702-61-3 [RN]
N7-((2-Hydroxyethoxy)methyl)guanine
1794787-59-9 [RN]
2-Amino-1,7-dihydro-7-[(2-hydroxyethoxy)methyl]-6H-purin-6-one
2-Amino-7-((2-hydroxyethoxy)methyl)-1H-purin-6(7H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5QK1Y89K2H [DBID]
AIDS075531 [DBID]
AIDS-075531 [DBID]
UNII:5QK1Y89K2H [DBID]
UNII-5QK1Y89K2H [DBID]
ZINC02124543 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 595.0±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 313.6±32.3 °C
    Index of Refraction: 1.762
    Molar Refractivity: 52.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.76
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.74
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.76
    Polar Surface Area: 115 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 83.7±7.0 dyne/cm
    Molar Volume: 127.2±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) =  -2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-014  (Modified Grain method)
    Subcooled liquid VP: 7.83E-012 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):  1e+006
       log Kow used: -2.41 (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:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.41  (KowWin est)
  Log Kaw used:  -19.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2179
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4163
 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):  1.04E-009 Pa (7.83E-012 mm Hg)
  Log Koa (Koawin est  ): 17.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  7.35E+004 
   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 =  91.6314 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 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    :  10
      Log Koc:  1.000 

 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: -2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.763E+018  hours   (1.151E+017 days)
    Half-Life from Model Lake : 3.014E+019  hours   (1.256E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.84e-010       2.8          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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