ChemSpider 2D Image | 7-Hexyl-1,3-dimethyl-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione | C19H31N5O2

7-Hexyl-1,3-dimethyl-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H31N5O2
  • Average mass361.482 Da
  • Monoisotopic mass361.247772 Da
  • ChemSpider ID2489525

More details:

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

1H-Purine-2,6-dione, 7-hexyl-3,7-dihydro-1,3-dimethyl-8-(1-piperidinylmethyl)- [ACD/Index Name]
7-Hexyl-1,3-dimethyl-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Hexyl-1,3-dimethyl-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Hexyl-1,3-diméthyl-8-(1-pipéridinylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-Hexyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)purine-2,6-dione
7-hexyl-1,3-dimethyl-8-[(piperidin-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
851941-98-5 [RN]

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

EU-0060055 [DBID]
MLS000092219 [DBID]
MLS000101917 [DBID]
SMR000016479 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.8±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.2±31.8 °C
Index of Refraction: 1.618
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.55
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 18.07
ACD/KOC (pH 7.4): 180.72
Polar Surface Area: 62 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 292.7±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-010 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):  6.988
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4786
   Biowin2 (Non-Linear Model)     :   0.0756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2727
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 14.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  169 
   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 = 145.1127 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  640.3
      Log Koc:  2.806 

 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 = 1.895 (BCF = 78.52)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+010  hours   (5.568E+008 days)
    Half-Life from Model Lake : 1.458E+011  hours   (6.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00374         1.77         1000       
   Water     12.1            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.647           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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