ChemSpider 2D Image | 8-(Cyclohexylamino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C13H19N5O2

8-(Cyclohexylamino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H19N5O2
  • Average mass277.322 Da
  • Monoisotopic mass277.153870 Da
  • ChemSpider ID195781

More details:






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

1H-Purine-2,6-dione, 8-(cyclohexylamino)-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-(Cyclohexylamino)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Cyclohexylamino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Cyclohexylamino)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-PURINE-2,6-DIONE,8-(CYCLOHEXYLAMINO)-3,9-DIHYDRO-1,3-DIMETHYL-
5463-55-8 [RN]
6321-57-9 [RN]
8-(cyclohexylamino)-1,3-dimethyl-1,3-dihydropurine-2,6-dione
8-(cyclohexylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-(cyclohexylamino)-1,3-dimethyl-7H-purine-2,6-dione
More...

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

A3497/0148306 [DBID]
NSC14385 [DBID]
ZINC00416430 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 501.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.2±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.43
ACD/KOC (pH 5.5): 497.70
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.86
ACD/KOC (pH 7.4): 502.89
Polar Surface Area: 81 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 204.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-009 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):  284.1
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  418.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -13.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1587
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1615
 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-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4762 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.893 (BCF = 7.813)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.114E+011  hours   (1.714E+010 days)
    Half-Life from Model Lake : 4.488E+012  hours   (1.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       2.91e-005       3.54         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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