ChemSpider 2D Image | 7-Allyl-1-(2-ethoxyethyl)-3-methyl-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C19H26N6O3

7-Allyl-1-(2-ethoxyethyl)-3-methyl-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H26N6O3
  • Average mass386.448 Da
  • Monoisotopic mass386.206635 Da
  • ChemSpider ID20770123

More details:

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

1H-Purine-2,6-dione, 1-(2-ethoxyethyl)-3,7-dihydro-3-methyl-7-(2-propen-1-yl)-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
7-Allyl-1-(2-ethoxyethyl)-3-methyl-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Allyl-1-(2-ethoxyethyl)-3-methyl-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Allyl-1-(2-éthoxyéthyl)-3-méthyl-8-(3,4,5-triméthyl-1H-pyrazol-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-(2-ethoxyethyl)-3-methyl-7-(prop-2-en-1-yl)-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1-(2-Ethoxyethyl)-3-methyl-7-prop-2-enyl-8-(3,4,5-trimethylpyrazolyl)-1,3,7-tr ihydropurine-2,6-dione
1014011-95-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.0±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.38
ACD/KOC (pH 5.5): 1341.85
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.40
ACD/KOC (pH 7.4): 1342.01
Polar Surface Area: 85 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 301.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.94E-011 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):  60.87
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.308E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -15.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3802
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1119  (months      )
   Biowin4 (Primary Survey Model) :   3.0748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0947
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8122
 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):  2.59E-009 Pa (1.94E-011 mm Hg)
  Log Koa (Koawin est  ): 17.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+003 
       Octanol/air (Koa) model:  2.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7837 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.34
      Log Koc:  1.368 

 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 = 0.910 (BCF = 8.122)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.541E+014  hours   (1.476E+013 days)
    Half-Life from Model Lake : 3.863E+015  hours   (1.61E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.93e-006       1.85         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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