ChemSpider 2D Image | 1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine | C13H19N5

1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine

  • Molecular FormulaC13H19N5
  • Average mass245.324 Da
  • Monoisotopic mass245.164047 Da
  • ChemSpider ID44449

More details:

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

1-Cyan-2-(2-methyl-3-pentanyl)-3-(4-pyridinyl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-(2-methyl-3-pentanyl)-3-(4-pyridinyl)guanidine [ACD/IUPAC Name]
1-Cyano-2-(2-méthyl-3-pentanyl)-3-(4-pyridinyl)guanidine [French] [ACD/IUPAC Name]
1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine
Guanidine, N-cyano-N''-(1-ethyl-2-methylpropyl)-N'-4-pyridinyl- [ACD/Index Name]
2-Cyano-1-(1-ethyl-2-methylpropyl)-3-(4-pyridyl)guanidine
2-CYANO-1-(1-ETHYL-2-METHYLPROPYL)-3-(PYRIDIN-4-YL)GUANIDINE
67026-48-6 [RN]
Guanidine, 2-cyano-1-(1-ethyl-2-methylpropyl)-3-(4-pyridyl)-
Guanidine, 2-cyano-1-(2-methyl-3-pentyl)-3-(4-pyridyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0411978 [DBID]
P 1188 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 362.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.9±25.7 °C
Index of Refraction: 1.562
Molar Refractivity: 73.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.34
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 14.44
ACD/KOC (pH 7.4): 216.76
Polar Surface Area: 73 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 226.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-006  (Modified Grain method)
    Subcooled liquid VP: 3.46E-005 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):  153.7
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0351e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2424
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2267
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2732
 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):  0.00461 Pa (3.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00065 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0666 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3054
      Log Koc:  3.485 

 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 = 1.295 (BCF = 19.74)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.238E+008  hours   (2.599E+007 days)
    Half-Life from Model Lake : 6.806E+009  hours   (2.836E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.23e-005       17           1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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