Found 1 result

Search term: LZRWUNJOJNESJL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD03933719 | C21H25N5O3

MFCD03933719

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID560550

More details:

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

1H-Purine-2,6-dione, 8-(hexahydro-1H-azepin-1-yl)-3,7-dihydro-1,3-dimethyl-7-(2-oxo-2-phenylethyl)- [ACD/Index Name]
476481-36-4 [RN]
8-(1-Azepanyl)-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(1-Azepanyl)-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(1-Azépanyl)-1,3-diméthyl-7-(2-oxo-2-phényléthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-Azepan-1-yl-1,3-dimethyl-7-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
MFCD03933719
8-(1-AZEPANYL)-1,3-DIMETHYL-7-(2-OXO-2-PH-ETHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(Azepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione
8-(azepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
More...

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

A3846/0163348 [DBID]
BAS 06502945 [DBID]
MLS000034599 [DBID]
SMR000013801 [DBID]
ZINC00801695 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.4±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.66
    ACD/KOC (pH 5.5): 869.44
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.70
    ACD/KOC (pH 7.4): 869.81
    Polar Surface Area: 79 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 294.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-015  (Modified Grain method)
    Subcooled liquid VP: 5.81E-012 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):  2.825
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4889
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0700  (months      )
   Biowin4 (Primary Survey Model) :   2.9718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2218
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7429
 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):  7.75E-010 Pa (5.81E-012 mm Hg)
  Log Koa (Koawin est  ): 17.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+003 
       Octanol/air (Koa) model:  2.24E+005 
   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 =  67.6134 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 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    :  282.7
      Log Koc:  2.451 

 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 = 1.222 (BCF = 16.66)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+013  hours   (4.665E+011 days)
    Half-Life from Model Lake : 1.221E+014  hours   (5.089E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.000151        3.8          1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.978           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement