ChemSpider 2D Image | Butyl [10-(4-ethoxyphenyl)-1-methyl-2,4-dioxo-1,2,4,6,7,8,9,10-octahydro-3H-[1,3]diazepino[2,1-f]purin-3-yl]acetate | C24H31N5O5

Butyl [10-(4-ethoxyphenyl)-1-methyl-2,4-dioxo-1,2,4,6,7,8,9,10-octahydro-3H-[1,3]diazepino[2,1-f]purin-3-yl]acetate

  • Molecular FormulaC24H31N5O5
  • Average mass469.533 Da
  • Monoisotopic mass469.232513 Da
  • ChemSpider ID11075143

More details:

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

[10-(4-Éthoxyphényl)-1-méthyl-2,4-dioxo-1,2,4,6,7,8,9,10-octahydro-3H-[1,3]diazépino[2,1-f]purin-3-yl]acétate de butyle [French] [ACD/IUPAC Name]
3H-[1,3]Diazepino[2,1-f]purine-3-acetic acid, 10-(4-ethoxyphenyl)-1,2,4,6,7,8,9,10-octahydro-1-methyl-2,4-dioxo-, butyl ester [ACD/Index Name]
Butyl [10-(4-ethoxyphenyl)-1-methyl-2,4-dioxo-1,2,4,6,7,8,9,10-octahydro-3H-[1,3]diazepino[2,1-f]purin-3-yl]acetate [ACD/IUPAC Name]
Butyl-[10-(4-ethoxyphenyl)-1-methyl-2,4-dioxo-1,2,4,6,7,8,9,10-octahydro-3H-[1,3]diazepino[2,1-f]purin-3-yl]acetat [German] [ACD/IUPAC Name]
887197-50-4 [RN]
butyl 2-(10-(4-ethoxyphenyl)-1-methyl-2,4-dioxo-7,8,9,10-tetrahydro-1H-[1,3]diazepino[2,1-f]purin-3(2H,4H,6H)-yl)acetate
butyl 2-[10-(4-ethoxyphenyl)-1-methyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H,10H-[1,3]diazepino[1,2-g]purin-3-yl]acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.8±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 126.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.60
ACD/KOC (pH 5.5): 1578.86
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.42
ACD/KOC (pH 7.4): 1622.84
Polar Surface Area: 97 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 354.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-016  (Modified Grain method)
    Subcooled liquid VP: 3.04E-013 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):  0.05816
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1877 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 :   9.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7333
   Biowin2 (Non-Linear Model)     :   0.9080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1295
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1772
 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):  4.05E-011 Pa (3.04E-013 mm Hg)
  Log Koa (Koawin est  ): 18.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+004 
       Octanol/air (Koa) model:  6.49E+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 = 190.9153 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  1529
      Log Koc:  3.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.872E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.466  days   
  Kb Half-Life at pH 7:     164.658  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.163 (BCF = 1457)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+012  hours   (5.45E+010 days)
    Half-Life from Model Lake : 1.427E+013  hours   (5.945E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.02            1.34         1000       
   Water     9.63            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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