ChemSpider 2D Image | N-(Cyclohexylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide | C16H22N6O4

N-(Cyclohexylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID4014042

More details:

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

7H-Purine-7-acetamide, N-[(cyclohexylamino)carbonyl]-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- [ACD/Index Name]
N-(Cyclohexylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamid [German] [ACD/IUPAC Name]
N-(Cyclohexylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide [ACD/IUPAC Name]
N-(Cyclohexylcarbamoyl)-2-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.68
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 79.55
Polar Surface Area: 117 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 238.5±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-017  (Modified Grain method)
    Subcooled liquid VP: 4.47E-014 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):  193.9
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.877E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -20.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5750
   Biowin2 (Non-Linear Model)     :   0.1055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1964
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0469
 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):  5.96E-012 Pa (4.47E-014 mm Hg)
  Log Koa (Koawin est  ): 21.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+005 
       Octanol/air (Koa) model:  2.13E+009 
   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 =  41.0819 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.124 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 = 0.589 (BCF = 3.88)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.444E+018  hours   (3.518E+017 days)
    Half-Life from Model Lake : 9.211E+019  hours   (3.838E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.13e-008       6.25         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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