Found 22 results

Search term: MF = 'C_{16}H_{18}N_{3}S'
ChemSpider 2D Image | 2-Amino-3-cyano-4-(5-methyl-2-thienyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridinium | C16H18N3S

2-Amino-3-cyano-4-(5-methyl-2-thienyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridinium

  • Molecular FormulaC16H18N3S
  • Average mass284.399 Da
  • Monoisotopic mass284.121582 Da
  • ChemSpider ID3926656

  • Charge - Charge

More details:

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

2-Amino-3-cyan-4-(5-methyl-2-thienyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridinium [German] [ACD/IUPAC Name]
2-Amino-3-cyano-4-(5-methyl-2-thienyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridinium [ACD/IUPAC Name]
2-Amino-3-cyano-4-(5-méthyl-2-thiényl)-6,7,8,9-tétrahydro-5H-cyclohepta[b]pyridinium [French] [ACD/IUPAC Name]
5H-Cyclohepta[b]pyridinium, 2-amino-3-cyano-6,7,8,9-tetrahydro-4-(5-methyl-2-thienyl)- [ACD/Index Name]
ZINC03861883

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

ZINC00043775 [DBID]

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

Density:
Boiling Point: 484.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.6±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 706.13
ACD/KOC (pH 5.5): 3801.79
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 710.90
ACD/KOC (pH 7.4): 3827.51
Polar Surface Area: 92 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  0.9019
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.653 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 :   8.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.119E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -8.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9743
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3266
 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):  9.55E-005 Pa (7.16E-007 mm Hg)
  Log Koa (Koawin est  ): 13.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6629 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 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): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.176E+004
      Log Koc:  4.502 

 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 = 2.875 (BCF = 750.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+007  hours   (4.715E+005 days)
    Half-Life from Model Lake : 1.234E+008  hours   (5.144E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00143         1.01         1000       
   Water     9.78            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement