Found 8474 results

Search term: MF = 'C_{17}H_{21}N_{5}O_{3}'
ChemSpider 2D Image | 1-Benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C17H21N5O3

1-Benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H21N5O3
  • Average mass343.380 Da
  • Monoisotopic mass343.164429 Da
  • ChemSpider ID3475412

More details:

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

1-Benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-Benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-Benzyl-8-[(2-hydroxypropyl)amino]-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-8-((2-hydroxypropyl)amino)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
1-Benzyl-8-(2-hydroxy-propylamino)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
1-benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
304870-93-7 [RN]
AC1N6Z62
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0047805 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 580.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 304.9±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.53
    ACD/KOC (pH 5.5): 343.85
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.53
    ACD/KOC (pH 7.4): 343.89
    Polar Surface Area: 91 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 251.7±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-016  (Modified Grain method)
    Subcooled liquid VP: 1.08E-013 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):  357
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  545.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.556E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -17.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.2979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3206
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0461
 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):  1.44E-011 Pa (1.08E-013 mm Hg)
  Log Koa (Koawin est  ): 18.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+005 
       Octanol/air (Koa) model:  1.32E+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 =  65.7111 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 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    :  15.6
      Log Koc:  1.193 

 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 = -0.197 (BCF = 0.636)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.534E+015  hours   (3.139E+014 days)
    Half-Life from Model Lake : 8.219E+016  hours   (3.425E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.43e-005       3.91         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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