ChemSpider 2D Image | 2-[2-(Octahydropyrido[1,2-a][1,4]diazepin-2(3H)-yl)ethyl]guanidine | C12H25N5

2-[2-(Octahydropyrido[1,2-a][1,4]diazepin-2(3H)-yl)ethyl]guanidine

  • Molecular FormulaC12H25N5
  • Average mass239.360 Da
  • Monoisotopic mass239.210999 Da
  • ChemSpider ID2340123

More details:






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

2-[2-(Octahydropyrido[1,2-a][1,4]diazepin-2(3H)-yl)ethyl]guanidin [German] [ACD/IUPAC Name]
2-[2-(Octahydropyrido[1,2-a][1,4]diazepin-2(3H)-yl)ethyl]guanidine [ACD/IUPAC Name]
2-[2-(Octahydropyrido[1,2-a][1,4]diazépin-2(3H)-yl)éthyl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[2-(octahydropyrido[1,2-a][1,4]diazepin-2(3H)-yl)ethyl]- [ACD/Index Name]
1-(2-(Octahydropyrido[1,2-a][1,4]diazepin-2(3H)-yl)ethyl)guanidine
115839-50-4 [RN]
Guanidine diazabicycloundecane
Guanidine, (2-(octahydropyrido(1,2-a)(1,4)diazepin-2(3H)-yl)ethyl)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 403.8±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±30.4 °C
Index of Refraction: 1.635
Molar Refractivity: 67.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 188.7±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-006  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  2.824e+004
       log Kow used: -0.02 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.324E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -15.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2231
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1606  (months      )
   Biowin4 (Primary Survey Model) :   2.9264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1823
 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):  0.0123 Pa (9.25E-005 mm Hg)
  Log Koa (Koawin est  ): 15.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00871 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5169 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.044E+004
      Log Koc:  4.019 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.76E+013  hours   (2.817E+012 days)
    Half-Life from Model Lake : 7.374E+014  hours   (3.073E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.56e-010       1.27         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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