ChemSpider 2D Image | 7-Methyladenine | C6H7N5

7-Methyladenine

  • Molecular FormulaC6H7N5
  • Average mass149.153 Da
  • Monoisotopic mass149.070145 Da
  • ChemSpider ID64663

More details:

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

6-Amino-7-methylpurine
7H-Purin-6-amine, 7-methyl- [ACD/Index Name]
7-Methyl-7H-purin-6-amin [German] [ACD/IUPAC Name]
7-Methyl-7H-purin-6-amine [ACD/IUPAC Name]
7-Méthyl-7H-purin-6-amine [French] [ACD/IUPAC Name]
7-Methyladenine
935-69-3 [RN]
MFCD00127790 [MDL number]
[935-69-3] [RN]
[936-69-6] [RN]
More...

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

666548_ALDRICH [DBID]
C02241 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 7857 [DBID]
NSC7857 [DBID]
ZINC00901320 [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: 385.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.2±28.7 °C
Index of Refraction: 1.807
Molar Refractivity: 39.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 38.97
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 48.08
Polar Surface Area: 70 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 92.8±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) =  -0.18
    Log Kow (Exper. database match) =  -0.03
       Exper. Ref:  Lam,SP et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-006  (Modified Grain method)
    Subcooled liquid VP: 7.93E-005 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):  3976
       log Kow used: -0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1180 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1180.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (exp database)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4428
   Biowin2 (Non-Linear Model)     :   0.2657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 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):  0.0106 Pa (7.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.00373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.23 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.99
      Log Koc:  1.505 

 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: -0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  1.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+008  hours   (1.986E+007 days)
    Half-Life from Model Lake :   5.2E+009  hours   (2.167E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.11e-005       1.28         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

Click to predict properties on the Chemicalize site


Advertisement