ChemSpider 2D Image | 2-Amino-4-(5-butyl-4-nitro-2-thienyl)-3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridinium | C19H23N4O2S

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

  • Molecular FormulaC19H23N4O2S
  • Average mass371.476 Da
  • Monoisotopic mass371.153625 Da
  • ChemSpider ID4612836

  • Charge - Charge

More details:

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

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

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

ZINC02058443 [DBID]

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

Density:
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7964.48
ACD/KOC (pH 5.5): 21573.30
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7972.29
ACD/KOC (pH 7.4): 21594.47
Polar Surface Area: 138 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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  0.008812
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1799 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 :   8.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7362
   Biowin2 (Non-Linear Model)     :   0.9092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3556
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5406
 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):  5.03E-007 Pa (3.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97 
       Octanol/air (Koa) model:  6.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9685 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.854 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.458E+005
      Log Koc:  5.391 

 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 = 3.869 (BCF = 7399)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+009  hours   (5.84E+007 days)
    Half-Life from Model Lake : 1.529E+010  hours   (6.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00112         1.08         1000       
   Water     3.55            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  47.3            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement