ChemSpider 2D Image | N-(2-Methoxyphenyl)-7H-purin-6-amine | C12H11N5O

N-(2-Methoxyphenyl)-7H-purin-6-amine

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID47031

More details:






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

7H-Purin-6-amine, N-(2-methoxyphenyl)- [ACD/Index Name]
9H-purin-6-amine, N-(2-methoxyphenyl)-
N-(2-Methoxyphenyl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-7H-purin-6-amine [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
N-(2-methoxyphenyl)-9H-purin-6-amine
(2-methoxyphenyl)purin-6-ylamine
73663-97-5 [RN]
7H-Adenine, N-(o-methoxyphenyl)-
Adenine, N-(o-methoxyphenyl)-
More...

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

EU-0022201 [DBID]
MLS000536032 [DBID]
SMR000155335 [DBID]
ZINC00213757 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 534.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±27.3 °C
Index of Refraction: 1.735
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.59
ACD/KOC (pH 5.5): 411.63
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.65
ACD/KOC (pH 7.4): 412.40
Polar Surface Area: 76 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 171.6±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  1971
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5309
   Biowin2 (Non-Linear Model)     :   0.4811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0817
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  54.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.6006 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.508 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.02
      Log Koc:  1.996 

 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 = 0.317 (BCF = 2.073)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.971E+011  hours   (1.655E+010 days)
    Half-Life from Model Lake : 4.332E+012  hours   (1.805E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.91e-007       0.784        1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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