ChemSpider 2D Image | MFCD00014644 | C12H24N2

MFCD00014644

  • Molecular FormulaC12H24N2
  • Average mass196.332 Da
  • Monoisotopic mass196.193954 Da
  • ChemSpider ID67305

More details:






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

1,1'-(1,2-Ethandiyl)dipiperidin [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bispiperidine
1,1'-(1,2-Ethanediyl)dipiperidine [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)dipipéridine [French] [ACD/IUPAC Name]
1,1'-Ethane-1,2-diyldipiperidine
1,2-Dipiperidinoethane
1,2-Dipiperidinylethane
1932-04-3 [RN]
217-692-7 [EINECS]
ethylenedipiperidine
More...

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

03.04.1932 [DBID]
NSC 59292 [DBID]
NSC59292 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 107.7±6.3 °C
Index of Refraction: 1.493
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 6 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 208.6±3.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -0.5 deg C
    BP  (exp database):  265 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3706
       log Kow used: 2.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.226e+005 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-008  atm-m3/mole
   Group Method:   3.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.435E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -5.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2436
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2557  (weeks-months)
   Biowin4 (Primary Survey Model) :   2.9885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.1683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4618
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 8.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  6.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.00538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5825 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3745
      Log Koc:  3.573 

 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 = 1.192 (BCF = 15.57)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.664E+005  hours   (1.11E+004 days)
    Half-Life from Model Lake : 2.906E+006  hours   (1.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0183          1.25         1000       
   Water     18.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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