ChemSpider 2D Image | 6-Butoxy-3H-purin-2-amine | C9H13N5O

6-Butoxy-3H-purin-2-amine

  • Molecular FormulaC9H13N5O
  • Average mass207.232 Da
  • Monoisotopic mass207.112015 Da
  • ChemSpider ID86482

More details:






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

6-Butoxy-3H-purin-2-amin [German] [ACD/IUPAC Name]
6-Butoxy-3H-purin-2-amine [ACD/IUPAC Name]
6-Butoxy-3H-purin-2-amine [French] [ACD/IUPAC Name]
8045-27-0 [RN]
9H-Purin-2-amine, 6-butoxy- [ACD/Index Name]
1H-Purin-2-amine, 6-butoxy-
6-Butoxy-9H-purin-2-ylamine
76412-62-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL270946/
O(6)-Butylguanine
More...

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

NSC 37366 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.2±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.7±30.9 °C
Index of Refraction: 1.653
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.83
ACD/KOC (pH 5.5): 151.10
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 152.08
Polar Surface Area: 90 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 157.3±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  4348
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13334 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 :   3.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -7.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6555
   Biowin2 (Non-Linear Model)     :   0.9047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2900
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3215
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 9.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3448 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.42
      Log Koc:  1.937 

 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 = 0.170 (BCF = 1.481)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+006  hours   (1.118E+005 days)
    Half-Life from Model Lake : 2.928E+007  hours   (1.22E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0169          1.21         1000       
   Water     34.4            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 576 hr




                    

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