ChemSpider 2D Image | 8-Chloro-7-{2-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C15H20ClN5O4

8-Chloro-7-{2-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H20ClN5O4
  • Average mass369.803 Da
  • Monoisotopic mass369.120392 Da
  • ChemSpider ID6322877

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 8-chloro-7-[2-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-Chlor-7-{2-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Chloro-7-{2-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Chloro-7-{2-[(2S,6S)-2,6-diméthyl-4-morpholinyl]-2-oxoéthyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

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

ZINC06637348 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 600.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.7±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.71
ACD/KOC (pH 5.5): 135.92
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 135.92
Polar Surface Area: 88 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 240.6±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.55E-011 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):  1587
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3284.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.366E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -17.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2519
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1125  (months      )
   Biowin4 (Primary Survey Model) :   3.3445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1384
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8447
 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):  8.73E-009 Pa (6.55E-011 mm Hg)
  Log Koa (Koawin est  ): 17.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  9.1E+004 
   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 =  92.6822 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.812E+015  hours   (2.005E+014 days)
    Half-Life from Model Lake : 5.249E+016  hours   (2.187E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.38e-008       2.77         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement