ChemSpider 2D Image | (8E)-2-Amino-6-isopropyl-4-(3-pyridinyl)-8-(3-pyridinylmethylene)-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C23H23N5O

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

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID4448123

  • Double-bond stereo - Double-bond stereo

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

(8E)-2-Amino-6-isopropyl-4-(3-pyridinyl)-8-(3-pyridinylmethylen)-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
(8E)-2-Amino-6-isopropyl-4-(3-pyridinyl)-8-(3-pyridinylmethylene)-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
(8E)-2-Amino-6-isopropyl-4-(3-pyridinyl)-8-(3-pyridinylméthylène)-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-5,6,7,8-tetrahydro-6-(1-methylethyl)-4-(3-pyridinyl)-8-(3-pyridinylmethylene)-, (8E)- [ACD/Index Name]
(8E)-2-amino-6-(propan-2-yl)-4-(pyridin-3-yl)-8-(pyridin-3-ylmethylidene)-4H,5H,6H,7H,8H-pyrano[3,2-c]pyridine-3-carbonitrile
(8E)-2-amino-6-propan-2-yl-4-pyridin-3-yl-8-(pyridin-3-ylmethylidene)-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
1164468-26-1 [RN]
2-amino-6-(methylethyl)-4-(3-pyridyl)-8-(3-pyridylmethylene)-5,6,7-trihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-Amino-6-isopropyl-4-pyridin-3-yl-8-[1-pyridin-3-yl-meth-(E)-ylidene]-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-Amino-6-isopropyl-4-pyridin-3-yl-8-pyridin-3-ylmethylene-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0567/0026144 [DBID]
AG-205/11318527 [DBID]
BAS 07416900 [DBID]
MLS000034884 [DBID]
SMR000014523 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 667.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.4±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 110.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 3.09
    ACD/KOC (pH 5.5): 44.35
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.16
    ACD/KOC (pH 7.4): 303.89
    Polar Surface Area: 88 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 66.0±5.0 dyne/cm
    Molar Volume: 300.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  8769
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8572e+005 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 :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.288E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2178
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4283
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5200
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  3.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 421.4746 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.272 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.23E+005
      Log Koc:  5.626 

 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 = 0.811 (BCF = 6.471)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.925E+014  hours   (2.885E+013 days)
    Half-Life from Model Lake : 7.554E+015  hours   (3.148E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       4.92e-009       0.0101       1000       
   Water     24.5            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.9e+003 hr

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