ChemSpider 2D Image | 2-Amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C23H19N3O5S

2-Amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID4326360

More details:






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

2-Amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(7-méthoxy-1,3-benzodioxol-5-yl)-7-méthyl-5-oxo-6-(2-thiénylméthyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-5,6-dihydro-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-thienylmethyl)- [ACD/Index Name]
2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-7-methyl-5-oxo-6-(2-thienylmethyl)-6-hydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-Amino-4-(7-methoxy-benzo[1,3]dioxol-5-yl)-7-methyl-5-oxo-6-thiophen-2-ylmethyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-4-(7-methoxybenzo[d][1,3]dioxol-5-yl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
638138-96-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 728.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.6±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.83
ACD/KOC (pH 5.5): 423.12
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.96
ACD/KOC (pH 7.4): 424.77
Polar Surface Area: 135 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 299.0±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-015  (Modified Grain method)
    Subcooled liquid VP: 5.34E-012 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):  52.43
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.272E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -15.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1849
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0590  (months      )
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3671
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3374
 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):  7.12E-010 Pa (5.34E-012 mm Hg)
  Log Koa (Koawin est  ): 15.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+003 
       Octanol/air (Koa) model:  378 
   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 = 534.7252 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.402 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.031876 E-17 cm3/molecule-sec
      Half-Life =     0.035 Days (at 7E11 mol/cm3)
      Half-Life =     49.959 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    :  32.62
      Log Koc:  1.514 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+014  hours   (4.497E+012 days)
    Half-Life from Model Lake : 1.177E+015  hours   (4.906E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.41e-005       0.304        1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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