ChemSpider 2D Image | 2-tert-Butyl-1-cyano-3-pyridin-3-ylguanidine | C11H15N5

2-tert-Butyl-1-cyano-3-pyridin-3-ylguanidine

  • Molecular FormulaC11H15N5
  • Average mass217.270 Da
  • Monoisotopic mass217.132751 Da
  • ChemSpider ID39497

More details:

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

1-Cyan-2-(2-methyl-2-propanyl)-3-(3-pyridinyl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-(2-methyl-2-propanyl)-3-(3-pyridinyl)guanidine [ACD/IUPAC Name]
1-Cyano-2-(2-méthyl-2-propanyl)-3-(3-pyridinyl)guanidine [French] [ACD/IUPAC Name]
2-tert-Butyl-1-cyano-3-pyridin-3-ylguanidine
60559-94-6 [RN]
Guanidine, N-cyano-N''-(1,1-dimethylethyl)-N'-3-pyridinyl- [ACD/Index Name]
1-tert-Butyl-2-cyano-3-(3-pyridyl)guanidine
1-TERT-BUTYL-2-CYANO-3-(PYRIDIN-3-YL)GUANIDINE
Guanidine, 1-tert-butyl-2-cyano-3-(3-pyridyl)-
Guanidine, N-cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinyl-
More...

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

BRN 0479173 [DBID]
P 1060 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 332.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.1±25.7 °C
Index of Refraction: 1.563
Molar Refractivity: 64.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 6.69
ACD/KOC (pH 5.5): 122.51
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.52
ACD/KOC (pH 7.4): 174.40
Polar Surface Area: 73 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 199.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  1400
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0719
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1578  (months      )
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2447
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 12.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5965 E-12 cm3/molecule-sec
      Half-Life =     1.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739.7
      Log Koc:  2.869 

 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 = 0.567 (BCF = 3.688)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+009  hours   (4.307E+007 days)
    Half-Life from Model Lake : 1.128E+010  hours   (4.698E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       7.21e-006       29.9         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement