ChemSpider 2D Image | 3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,8-dimethyl-2(1H)-quinolinone | C27H30N6O3

3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,8-dimethyl-2(1H)-quinolinone

  • Molecular FormulaC27H30N6O3
  • Average mass486.565 Da
  • Monoisotopic mass486.237946 Da
  • ChemSpider ID564069

More details:

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

2(1H)-Quinolinone, 3-[[(1,3-benzodioxol-5-ylmethyl)[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl- [ACD/Index Name]
3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,8-dimethyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-({(1,3-Benzodioxol-5-ylméthyl)[(1-cyclopentyl-1H-tétrazol-5-yl)méthyl]amino}méthyl)-6,8-diméthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-({(1,3-Benzodioxol-5-ylmethyl)[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino}methyl)-6,8-dimethyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6,8-dimethyl-1H-quinolin-2-one

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

ASN 04369610 [DBID]
MLS000031161 [DBID]
SMR000003202 [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: 714.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.27
ACD/KOC (pH 5.5): 1669.36
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.94
ACD/KOC (pH 7.4): 1711.42
Polar Surface Area: 94 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 344.5±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-016  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.3095
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33486 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 :   1.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.323E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -18.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8939
   Biowin2 (Non-Linear Model)     :   0.9019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5489  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1239
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2941
 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):  5.41E-011 Pa (4.06E-013 mm Hg)
  Log Koa (Koawin est  ): 22.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E+004 
       Octanol/air (Koa) model:  4.2E+009 
   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 = 197.3670 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 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
   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    :  4.981E+006
      Log Koc:  6.697 

 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 = 2.411 (BCF = 257.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.226E+016  hours   (3.428E+015 days)
    Half-Life from Model Lake : 8.974E+017  hours   (3.739E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.3e-007        0.79         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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