ChemSpider 2D Image | 8-Diethylamino-7-ethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione | C13H21N5O2

8-Diethylamino-7-ethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID730304

More details:






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

1H-Purine-2,6-dione, 8-(diethylamino)-7-ethyl-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-(Diethylamino)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Diethylamino)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diéthylamino)-7-éthyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-Diethylamino-7-ethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
378213-31-1 [RN]
8-(diethylamino)-7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(diethylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 02999086 [DBID]
ZINC00362840 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.7±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.93
ACD/KOC (pH 5.5): 306.69
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 307.35
Polar Surface Area: 62 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 223.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  153.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.568E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4093
   Biowin2 (Non-Linear Model)     :   0.0399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5587
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9234 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.9
      Log Koc:  1.299 

 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 = 1.123 (BCF = 13.26)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.357E+008  hours   (3.066E+007 days)
    Half-Life from Model Lake : 8.026E+009  hours   (3.344E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000528        4.51         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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