ChemSpider 2D Image | MFCD02984353 | C19H25N5O4

MFCD02984353

  • Molecular FormulaC19H25N5O4
  • Average mass387.433 Da
  • Monoisotopic mass387.190643 Da
  • ChemSpider ID973701

More details:

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

1H-Purine-2,6-dione, 8-[bis(2-hydroxyethyl)amino]-3,7-dihydro-1,3-dimethyl-7-[(3-methylphenyl)methyl]-
378207-75-1 [RN]
8-[Bis(2-hydroxyethyl)amino]-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
MFCD02984353
8-(bis(2-hydroxyethyl)amino)-1,3-dimethyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
8-(bis(2-hydroxyethyl)amino)-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione
8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

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

BAS 03008075 [DBID]
EU-0039700 [DBID]
ZINC00891958 [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: 640.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.3±34.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.48
    ACD/KOC (pH 5.5): 132.55
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.48
    ACD/KOC (pH 7.4): 132.56
    Polar Surface Area: 102 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 287.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-019  (Modified Grain method)
    Subcooled liquid VP: 1.58E-016 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):  155.1
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.489E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -17.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.1297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7893
 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):  2.11E-014 Pa (1.58E-016 mm Hg)
  Log Koa (Koawin est  ): 18.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+008 
       Octanol/air (Koa) model:  2.06E+006 
   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 =  81.5235 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 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    :  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 = -0.112 (BCF = 0.7726)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.684E+015  hours   (4.035E+014 days)
    Half-Life from Model Lake : 1.056E+017  hours   (4.402E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0146          3.15         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement