1,11-Undecanediaminium

ChemSpider ID: 13293984
Molecular Formula: C₁₁H₂₈N₂
Average mass: 188.352295 Da
Monoisotopic mass: 188.224152 Da
Systematic name

1,11-Undecanediaminium
SMILES and InChIs

SMILES:

[NH3+]CCCCCCCCCCC[NH3+] Copied

Std. InChI:

InChI=1S/C11H26N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-13H2/p+2 Copied

Std. InChIKey:

KLNPWTHGTVSSEU-UHFFFAOYSA-P Copied
Cite this record
CSID:13293984, http://www.chemspider.com/Chemical-Structure.13293984.html (accessed 22:57, May 23, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.698	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.40	ACD/LogD (pH 7.4):	-1.40
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	2	#H bond donors:	4
#Freely Rotating Bonds:	12	Polar Surface Area:	55.28 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	140.106 °C	Enthalpy of Vaporization:	49.316 kJ/mol
Boiling Point:	255.676 °C at 760 mmHg	Vapour Pressure:	0.0160000007599592 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)
    Subcooled liquid VP: 0.00508 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):  2115
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3495.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.237E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.9297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7679
   Biowin6 (MITI Non-Linear Model):   0.7861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4766
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.677 Pa (0.00508 mm Hg)
  Log Koa (Koawin est  ): 9.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-006 
       Octanol/air (Koa) model:  0.000285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00016 
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.0223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0855 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6104
      Log Koc:  3.786 

 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 = 1.457 (BCF = 28.65)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.013E+005  hours   (8388 days)
    Half-Life from Model Lake : 2.196E+006  hours   (9.151E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0582          3.37         1000       
   Water     18.9            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 687 hr