ChemSpider 2D Image | 7-{[(2-Furylmethyl){[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one | C21H22N6O5

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

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID2464132

More details:

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

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

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

ASN 05701270 [DBID]
MLS000123186 [DBID]
SMR000123777 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 672.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.6±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.22
ACD/KOC (pH 5.5): 243.66
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.35
ACD/KOC (pH 7.4): 245.76
Polar Surface Area: 117 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 290.6±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  51.54
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1995.3 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 :   1.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.123E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -20.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4602
   Biowin2 (Non-Linear Model)     :   0.1569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7963  (months      )
   Biowin4 (Primary Survey Model) :   3.2771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0542
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3948
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 20.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  7.48E+007 
   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 = 335.7678 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.936 Min
   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    :  2.852E+004
      Log Koc:  4.455 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.397E+018  hours   (3.499E+017 days)
    Half-Life from Model Lake :  9.16E+019  hours   (3.817E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.95e-010       0.554        1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement