ChemSpider 2D Image | 3-Amino-4-(3-cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile | C17H17N3S

3-Amino-4-(3-cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID2162784

More details:

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

3-Amino-4-(3-cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-carbonitril [German] [ACD/IUPAC Name]
3-Amino-4-(3-cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile [ACD/IUPAC Name]
3-Amino-4-(3-cyclohexén-1-yl)-6,7-dihydro-5H-cyclopenta[b]thiéno[3,2-e]pyridine-2-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile, 3-amino-4-(3-cyclohexen-1-yl)-6,7-dihydro- [ACD/Index Name]
337501-09-4 [RN]
3-amino-4-(cyclohex-3-en-1-yl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile
3-amino-4-cyclohex-3-enyl-5,6,7-trihydrocyclopenta[2,1-e]thiopheno[2,3-b]pyridine-2-carbonitrile
6-amino-8-(cyclohex-3-en-1-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carbonitrile

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

A2479/0105334 [DBID]
EU-0007033 [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: 519.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.2±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 85.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 187.40
    ACD/KOC (pH 5.5): 825.92
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1324.36
    ACD/KOC (pH 7.4): 5836.75
    Polar Surface Area: 91 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 71.9±5.0 dyne/cm
    Molar Volume: 222.6±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.2479
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.856 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.665E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8442
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.0424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2826
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3938
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 15.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.4206 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.015 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.364E+005
      Log Koc:  5.374 

 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 = 3.318 (BCF = 2081)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.25E+008  hours   (2.604E+007 days)
    Half-Life from Model Lake : 6.818E+009  hours   (2.841E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       6.14e-005       0.568        1000       
   Water     5.26            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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