ChemSpider 2D Image | 1,3-Dipropylxanthine | C11H16N4O2

1,3-Dipropylxanthine

  • Molecular FormulaC11H16N4O2
  • Average mass236.270 Da
  • Monoisotopic mass236.127319 Da
  • ChemSpider ID148082

More details:

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

1,3-Dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dipropylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl- [ACD/Index Name]
31542-62-8 [RN]
(1,3-dipropylxanthine)1,3-Dipropyl-3,7-dihydro-purine-2,6-dione
[31542-62-8] [RN]
1,3-Dipropyl-1H-purine-2,6(3H,7H)-dione
1,3-Dipropyl-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z02T66W92D [DBID]
C13709 [DBID]
UNII:Z02T66W92D [DBID]
UNII-Z02T66W92D [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: 459.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±26.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.41
    ACD/KOC (pH 5.5): 223.13
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 12.82
    ACD/KOC (pH 7.4): 213.36
    Polar Surface Area: 69 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 191.1±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  1275
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.730E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -9.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.4143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6855
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 11.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  0.0429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2198 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.512 (BCF = 3.248)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+008  hours   (7.197E+006 days)
    Half-Life from Model Lake : 1.884E+009  hours   (7.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0036          8.49         1000       
   Water     31.6            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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