ChemSpider 2D Image | O~6~-Benzylguanine | C12H11N5O

O6-Benzylguanine

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID4417

More details:

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

19916-73-5 [RN]
6-(Benzyloxy)-3H-purin-2-amin [German] [ACD/IUPAC Name]
6-(Benzyloxy)-3H-purin-2-amine [ACD/IUPAC Name]
6-(Benzyloxy)-3H-purin-2-amine [French] [ACD/IUPAC Name]
6-(Benzyloxy)-7H-purin-2-amin [German] [ACD/IUPAC Name]
6-(Benzyloxy)-7H-purin-2-amine [French] [ACD/IUPAC Name]
6-(phenylmethoxy)-9H-purin-2-amine
6-Benzyloxy guanine
6-O-Benzylguanine
7H-purin-2-amine, 6-(phenylmethoxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01KC87F8FE [DBID]
AIDS160581 [DBID]
AIDS-160581 [DBID]
B2292_SIGMA [DBID]
CCRIS 4693 [DBID]
EU-0100181 [DBID]
Lopac-B-2292 [DBID]
NCGC00015144-01 [DBID]
NCI60_012280 [DBID]
NSC 637037 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 621.4±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.6±33.7 °C
Index of Refraction: 1.743
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.40
ACD/KOC (pH 5.5): 185.21
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.49
ACD/KOC (pH 7.4): 186.90
Polar Surface Area: 90 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 168.5±3.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  1805
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2328.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.999E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.8486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0256
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3745
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 10.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5425 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.1
      Log Koc:  2.744 

 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 = 0.351 (BCF = 2.244)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.42E+007  hours   (3.508E+006 days)
    Half-Life from Model Lake : 9.186E+008  hours   (3.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00418         1.22         1000       
   Water     35.7            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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