ChemSpider 2D Image | 7-{[(2-Furylmethyl){2-methyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one | C25H30N6O4

7-{[(2-Furylmethyl){2-methyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

  • Molecular FormulaC25H30N6O4
  • Average mass478.543 Da
  • Monoisotopic mass478.232849 Da
  • ChemSpider ID2455300

More details:

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

1,3-Dioxolo[4,5-g]quinolin-6(5H)-one, 7-[[[1-[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]-2-methylpropyl](2-furanylmethyl)amino]methyl]- [ACD/Index Name]
7-{[(2-Furylmethyl){2-methyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}amino]methyl}[1,3]dioxolo[4,5-g]chinolin-6(5H)-on [German] [ACD/IUPAC Name]
7-{[(2-Furylméthyl){2-méthyl-1-[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]propyl}amino]méthyl}[1,3]dioxolo[4,5-g]quinoléin-6(5H)-one [French] [ACD/IUPAC Name]
7-{[(2-Furylmethyl){2-methyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one [ACD/IUPAC Name]

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

ASN 05386790 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.5±55.0 °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: 353.9±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.91
ACD/KOC (pH 5.5): 2211.90
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.57
ACD/KOC (pH 7.4): 2236.28
Polar Surface Area: 108 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 350.2±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  4.282
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.381E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -17.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1247
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4061
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4028
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 19.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  4.28E+006 
   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 = 242.2631 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.583E+005
      Log Koc:  5.554 

 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 = 0.422 (BCF = 2.64)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.166E+016  hours   (1.319E+015 days)
    Half-Life from Model Lake : 3.454E+017  hours   (1.439E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.19e-008       0.694        1000       
   Water     38.3            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 2.02e+003 hr

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