(8E)-2-Amino-8-(4-ethoxybenzylidene)-4-(4-ethoxyphenyl)-6-isopropyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

Molecular FormulaC₂₉H₃₃N₃O₃
Average mass471.591 Da
Monoisotopic mass471.252197 Da
ChemSpider ID4739548

- Double-bond stereo

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Names and Synonyms

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

(8E)-2-Amino-8-(4-ethoxybenzyliden)-4-(4-ethoxyphenyl)-6-isopropyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]

(8E)-2-Amino-8-(4-ethoxybenzylidene)-4-(4-ethoxyphenyl)-6-isopropyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]

(8E)-2-Amino-8-(4-éthoxybenzylidène)-4-(4-éthoxyphényl)-6-isopropyl-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-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylene]-5,6,7,8-tetrahydro-6-(1-methylethyl)-, (8E)- [ACD/Index Name]

(8E)-2-amino-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(8E)-2-amino-8-(4-ethoxybenzylidene)-4-(4-ethoxyphenyl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylene]-6-(methylethyl)-5,6,7-trihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

445222-02-6 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	706.6±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	103.4±3.0 kJ/mol
Flash Point:	381.1±32.9 °C
Index of Refraction:	1.621
Molar Refractivity:	137.3±0.4 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.18
ACD/LogD (pH 5.5):	3.78
ACD/BCF (pH 5.5):	210.34
ACD/KOC (pH 5.5):	671.88
ACD/LogD (pH 7.4):	5.01
ACD/BCF (pH 7.4):	3552.66
ACD/KOC (pH 7.4):	11348.11
Polar Surface Area:	81 Å²
Polarizability:	54.4±0.5 10^-24cm³
Surface Tension:	55.0±5.0 dyne/cm
Molar Volume:	390.2±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.1249
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.498 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 :   5.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7497
   Biowin2 (Non-Linear Model)     :   0.8157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1274
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5532
 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):  8.29E-009 Pa (6.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  362 
       Octanol/air (Koa) model:  3.03E+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 = 478.6903 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.088 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    :  7.291E+005
      Log Koc:  5.863 

 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 = 3.522 (BCF = 3328)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+011  hours   (8.874E+009 days)
    Half-Life from Model Lake : 2.323E+012  hours   (9.681E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       5.06e-005       0.0101       1000       
   Water     2.64            4.32e+003    1000       
   Soil      62.4            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 7.78e+003 hr

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(8E)-2-Amino-8-(4-ethoxybenzylidene)-4-(4-ethoxyphenyl)-6-isopropyl-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

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