ChemSpider 2D Image | 5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]quinoline | C23H25NO2

5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]quinoline

  • Molecular FormulaC23H25NO2
  • Average mass347.450 Da
  • Monoisotopic mass347.188538 Da
  • ChemSpider ID8081934

More details:

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

10-methoxy-5-(2-propenyl)-2,5-dihydro-2,2,4-trimethyl-1H-(1)benzopyrano(3,4-f)quinoline
1H-[1]Benzopyrano[3,4-f]quinoline, 2,5-dihydro-10-methoxy-2,2,4-trimethyl-5-(2-propen-1-yl)- [ACD/Index Name]
5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]chinolin [German] [ACD/IUPAC Name]
5-Allyl-10-méthoxy-2,2,4-triméthyl-2,5-dihydro-1H-chroméno[3,4-f]quinoléine [French] [ACD/IUPAC Name]
5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]quinoline [ACD/IUPAC Name]
(-)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
(+)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
(±)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
10-methoxy-2,2,4-trimethyl-5-(prop-2-en-1-yl)-2,5-dihydro-1H-chromeno[3,4-f]quinoline
10-Methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinoline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 512.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 216.5±19.6 °C
Index of Refraction: 1.563
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 16951.16
ACD/KOC (pH 5.5): 36450.04
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17948.61
ACD/KOC (pH 7.4): 38594.84
Polar Surface Area: 30 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 322.8±3.0 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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-007 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):  0.00159
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031717 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.2575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9680  (months      )
   Biowin4 (Primary Survey Model) :   3.2389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4504
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.2048 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.322 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134E+005
      Log Koc:  5.055 

 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 = 4.255 (BCF = 1.801e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+006  hours   (8.596E+004 days)
    Half-Life from Model Lake : 2.251E+007  hours   (9.378E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.00359         0.548        1000       
   Water     1.88            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.2            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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