ChemSpider 2D Image | 1-(6-Amino-3-pyridinyl)-3-cyano-2-[(1S,2R,4R)-1-methylbicyclo[2.2.1]hept-2-yl]guanidine | C15H20N6

1-(6-Amino-3-pyridinyl)-3-cyano-2-[(1S,2R,4R)-1-methylbicyclo[2.2.1]hept-2-yl]guanidine

  • Molecular FormulaC15H20N6
  • Average mass284.359 Da
  • Monoisotopic mass284.174957 Da
  • ChemSpider ID8260831

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(6-Amino-3-pyridinyl)-3-cyan-2-[(1S,2R,4R)-1-methylbicyclo[2.2.1]hept-2-yl]guanidin [German] [ACD/IUPAC Name]
1-(6-Amino-3-pyridinyl)-3-cyano-2-[(1S,2R,4R)-1-methylbicyclo[2.2.1]hept-2-yl]guanidine [ACD/IUPAC Name]
1-(6-Amino-3-pyridinyl)-3-cyano-2-[(1S,2R,4R)-1-méthylbicyclo[2.2.1]hept-2-yl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N-(6-amino-3-pyridinyl)-N'-cyano-N''-[(1S,2R,4R)-1-methylbicyclo[2.2.1]hept-2-yl]- [ACD/Index Name]
145255-00-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 455.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.0±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 85.65
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.13
ACD/KOC (pH 7.4): 336.11
Polar Surface Area: 99 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 205.5±7.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  87.4
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2592e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1938
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   3.0485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2862
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1797
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 16.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2819 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.735E+004
      Log Koc:  4.239 

 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 = 1.318 (BCF = 20.8)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.547E+012  hours   (2.311E+011 days)
    Half-Life from Model Lake : 6.051E+013  hours   (2.521E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.19e-009       6.37         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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