ChemSpider 2D Image | (8E)-2-Amino-8-(3,4-dimethoxybenzylidene)-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C27H29N3O5

(8E)-2-Amino-8-(3,4-dimethoxybenzylidene)-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

  • Molecular FormulaC27H29N3O5
  • Average mass475.536 Da
  • Monoisotopic mass475.210724 Da
  • ChemSpider ID4751061

  • Double-bond stereo - Double-bond stereo

More details:

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

(8E)-2-Amino-8-(3,4-dimethoxybenzyliden)-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
(8E)-2-Amino-8-(3,4-dimethoxybenzylidene)-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
(8E)-2-Amino-8-(3,4-diméthoxybenzylidène)-4-(3,4-diméthoxyphényl)-6-méthyl-5,6,7,8-tétrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-4-(3,4-dimethoxyphenyl)-8-[(3,4-dimethoxyphenyl)methylene]-5,6,7,8-tetrahydro-6-methyl-, (8E)- [ACD/Index Name]
(8E)-2-amino-4-(3,4-dimethoxyphenyl)-8-[(3,4-dimethoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
1195796-09-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 712.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 384.6±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 131.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 18.84
    ACD/KOC (pH 5.5): 158.42
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 136.43
    ACD/KOC (pH 7.4): 1146.96
    Polar Surface Area: 99 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 368.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-014  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  26.97
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -15.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0117
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9720
 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):  5.16E-009 Pa (3.87E-011 mm Hg)
  Log Koa (Koawin est  ): 18.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  581 
       Octanol/air (Koa) model:  4.69E+005 
   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 = 468.0742 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.453 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.411865 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   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    :  7.174E+005
      Log Koc:  5.856 

 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 = 1.395 (BCF = 24.82)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+014  hours   (7.916E+012 days)
    Half-Life from Model Lake : 2.073E+015  hours   (8.636E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       6.9e-007        0.0101       1000       
   Water     9.29            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.53e+003 hr

    Click to predict properties on the Chemicalize site


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