ChemSpider 2D Image | (9-Cyclohexyl-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetic acid | C18H25N5O4

(9-Cyclohexyl-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetic acid

  • Molecular FormulaC18H25N5O4
  • Average mass375.422 Da
  • Monoisotopic mass375.190643 Da
  • ChemSpider ID4985481

More details:

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

(9-Cyclohexyl-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetic acid [ACD/IUPAC Name]
(9-Cyclohexyl-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)essigsäure [German] [ACD/IUPAC Name]
Acide (9-cyclohexyl-1,7-diméthyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acétique [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-3(2H)-acetic acid, 9-cyclohexyl-1,4,6,7,8,9-hexahydro-1,7-dimethyl-2,4-dioxo- [ACD/Index Name]
2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-1,2,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(4H)-yl)acetic acid
2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetic acid
2-{9-cyclohexyl-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetic acid
878736-37-9 [RN]

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

BAS 13030800 [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: 624.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.5±34.3 °C
Index of Refraction: 1.730
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.91
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 243.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  3.426
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4362
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0952
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9463
 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):  9.05E-010 Pa (6.79E-012 mm Hg)
  Log Koa (Koawin est  ): 17.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+003 
       Octanol/air (Koa) model:  2.15E+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 =  90.2458 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 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: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.533E+012  hours   (3.972E+011 days)
    Half-Life from Model Lake :  1.04E+014  hours   (4.333E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000226        2.84         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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