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Search term: MF = 'C_{20}H_{19}N_{3}OS_{2}'
ChemSpider 2D Image | 2-Amino-6-ethyl-4-(2-thienyl)-8-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C20H19N3OS2

2-Amino-6-ethyl-4-(2-thienyl)-8-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

  • Molecular FormulaC20H19N3OS2
  • Average mass381.514 Da
  • Monoisotopic mass381.096954 Da
  • ChemSpider ID2487494

More details:

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

2-Amino-6-ethyl-4-(2-thienyl)-8-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-ethyl-4-(2-thienyl)-8-(2-thienylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-éthyl-4-(2-thiényl)-8-(2-thiénylméthyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-6-ethyl-4-thien-2-yl-8-(thien-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-6-ethyl-5,6-dihydro-4-(2-thienyl)-8-(2-thienylmethyl)- [ACD/Index Name]
2-amino-6-ethyl-4-(thiophen-2-yl)-8-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-AMINO-6-ETHYL-4-THIOPHEN-2-YL-8-(THIOPHEN-2-YLMETHYL)-4,5-DIHYDROPYRANO[3,2-C]PYRIDINE-3-CARBONITRILE
354996-60-4 [RN]
YUQLCFIENJIYEV-UHFFFAOYSA-N

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

MLS000043363 [DBID]
SMR000020180 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 640.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.9±31.5 °C
    Index of Refraction: 1.695
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 56.06
    ACD/KOC (pH 5.5): 331.21
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 461.37
    ACD/KOC (pH 7.4): 2725.80
    Polar Surface Area: 119 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 67.1±5.0 dyne/cm
    Molar Volume: 278.5±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  39.19
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.2399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8850  (months      )
   Biowin4 (Primary Survey Model) :   2.8406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3417
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3416
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.5655 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.018 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.78E+004
      Log Koc:  4.679 

 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 = 1.779 (BCF = 60.17)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+009  hours   (5.875E+007 days)
    Half-Life from Model Lake : 1.538E+010  hours   (6.409E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000269        0.0102       1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.62            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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