ChemSpider 2D Image | 6-[2-(4-Bromophenyl)-2-oxoethoxy]-8-butyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C23H25BrN2O3

6-[2-(4-Bromophenyl)-2-oxoethoxy]-8-butyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID1495584

More details:

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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 6-[2-(4-bromophenyl)-2-oxoethoxy]-8-butyl-3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
6-[2-(4-Bromophenyl)-2-oxoethoxy]-8-butyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
6-[2-(4-Bromophényl)-2-oxoéthoxy]-8-butyl-3,3-diméthyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
6-[2-(4-Bromphenyl)-2-oxoethoxy]-8-butyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
297762-88-0 [RN]
6-[2-(4-bromophenyl)-2-oxoethoxy]-8-butyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
AC1LZU59
AGN-PC-0KANFR
AKOS005460205
MolPort-002-540-117
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 114.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4748.93
    ACD/KOC (pH 5.5): 14903.88
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4748.97
    ACD/KOC (pH 7.4): 14903.99
    Polar Surface Area: 72 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 334.1±5.0 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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-011  (Modified Grain method)
    Subcooled liquid VP: 5.47E-009 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):  0.009352
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3971
   Biowin2 (Non-Linear Model)     :   0.0746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6031  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4393
 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):  7.29E-007 Pa (5.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  8.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6083 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+004
      Log Koc:  4.106 

 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 = 2.870 (BCF = 740.7)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+009  hours   (1.321E+008 days)
    Half-Life from Model Lake : 3.458E+010  hours   (1.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000108        10.4         1000       
   Water     1.57            4.32e+003    1000       
   Soil      65.6            8.64e+003    1000       
   Sediment  32.9            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

    Click to predict properties on the Chemicalize site


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