ChemSpider 2D Image | MFCD01958012 | C15H21N5O4

MFCD01958012

  • Molecular FormulaC15H21N5O4
  • Average mass335.358 Da
  • Monoisotopic mass335.159363 Da
  • ChemSpider ID740205

More details:

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

[8-(1-Azépanyl)-3-méthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
332388-38-2 [RN]
7H-Purine-7-acetic acid, 8-(hexahydro-1H-azepin-1-yl)-1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-, methyl ester [ACD/Index Name]
Methyl [8-(1-azepanyl)-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate [ACD/IUPAC Name]
Methyl-[8-(1-azepanyl)-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetat [German] [ACD/IUPAC Name]
MFCD01958012
ME (8-(1-AZEPANYL)-3-METHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL)ACETATE
methyl 2-(8-(azepan-1-yl)-3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate
METHYL-2-[8-(AZEPAN-1-YL)-3-METHYL-2,6-DIOXOPURIN-7-YL]ACETATE

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

BAS 01547056 [DBID]
ZINC00380545 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 85.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 93.55
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 93.06
Polar Surface Area: 97 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 226.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  128.2
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1294.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -13.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5568
   Biowin2 (Non-Linear Model)     :   0.5258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1419
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9202
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 15.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  836 
   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 =  65.0850 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 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    :  16.04
      Log Koc:  1.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.898 (BCF = 7.902)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+012  hours   (5.287E+010 days)
    Half-Life from Model Lake : 1.384E+013  hours   (5.768E+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       0.000847        3.94         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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