ChemSpider 2D Image | 3-Methyl-7-(3-methyl-2-buten-1-yl)-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione | C16H23N5O2

3-Methyl-7-(3-methyl-2-buten-1-yl)-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC16H23N5O2
  • Average mass317.386 Da
  • Monoisotopic mass317.185181 Da
  • ChemSpider ID653523

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(3-methyl-2-buten-1-yl)-8-(1-piperidinyl)- [ACD/Index Name]
3-Methyl-7-(3-methyl-2-buten-1-yl)-8-(1-piperidinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-7-(3-methyl-2-buten-1-yl)-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-7-(3-méthyl-2-butén-1-yl)-8-(1-pipéridinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Methyl-7-(3-methyl-but-2-enyl)-8-piperidin-1-yl-3,7-dihydro-purine-2,6-dione

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

BAS 00369331 [DBID]
EU-0001298 [DBID]
ZINC00192293 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.07
ACD/KOC (pH 5.5): 308.23
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.02
ACD/KOC (pH 7.4): 307.55
Polar Surface Area: 70 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 238.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-014  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  5.012
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.866E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3912
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2430  (months      )
   Biowin4 (Primary Survey Model) :   3.1018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1615
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1251
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 14.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  49.3 
   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 = 151.2708 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  169.1
      Log Koc:  2.228 

 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 = 2.264 (BCF = 183.5)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+009  hours   (5.042E+007 days)
    Half-Life from Model Lake :  1.32E+010  hours   (5.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0121          0.465        1000       
   Water     13.3            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  2.75            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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