ChemSpider 2D Image | 2-Amino-4-(3-thienyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile | C16H17N3S

2-Amino-4-(3-thienyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID596021

More details:

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

2-Amino-4-(3-thienyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3-thienyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(3-thiényl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
Cycloocta[b]pyridine-3-carbonitrile, 2-amino-5,6,7,8,9,10-hexahydro-4-(3-thienyl)- [ACD/Index Name]
2-amino-4-(3-thienyl)-5,6,7,8,9,10-hexahydrocycloocta[2,1-b]pyridine-3-carbonitrile
2-amino-4-(thiophen-3-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
2-amino-4-thiophen-3-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
2-Amino-4-thiophen-3-yl-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine-3-carbonitrile
340690-82-6 [RN]
BAPJHBMTIXQNTL-UHFFFAOYSA-N

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

A0900/0042260 [DBID]
AG-205/36410043 [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: 473.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.3±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1664.57
    ACD/KOC (pH 5.5): 7023.92
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1675.62
    ACD/KOC (pH 7.4): 7070.54
    Polar Surface Area: 91 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 224.7±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.74E-007 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):  1.007
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.110E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9196
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1703
 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):  8.99E-005 Pa (6.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  2.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5095 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.533499 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.339 Hrs
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.617E+004
      Log Koc:  4.558 

 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 = 2.832 (BCF = 678.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.387E+006  hours   (3.911E+005 days)
    Half-Life from Model Lake : 1.024E+008  hours   (4.267E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00179         1.06         1000       
   Water     9.97            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  9.18            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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