PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium) | C30H40N4

1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)

  • Molecular FormulaC30H40N4
  • Average mass456.664 Da
  • Monoisotopic mass456.324188 Da
  • ChemSpider ID2886
  • Charge - Charge


More details:






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

1,1'-(1,10-Decandiyl)bis(4-amino-2-methylchinolinium) [German] [ACD/IUPAC Name]
1,1'-(1,10-Décanediyl)bis(4-amino-2-méthylquinoléinium) [French] [ACD/IUPAC Name]
1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium) [ACD/IUPAC Name]
1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)
[1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-yl]amine
1-(10-(4-Amino-2-methyl-1λ5-quinolin-1-yl)decyl)-2-methyl-1λ5-quinolin-4-ylamine dichloride
1, {10-Decamethylenebis[4-aminoquinaldinium} chloride]
1-[10-(4-amino-2-methyl-1-quinolin-1-iumyl)decyl]-2-methyl-4-quinolin-1-iumamine
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine
More...

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

AIDS156125 [DBID]
AIDS-156125 [DBID]
BAQD 10 [DBID]
BPBio1_000633 [DBID]
BSPBio_000575 [DBID]
DivK1c_000752 [DBID]
E7QC7V26B8 [DBID]
IDI1_000752 [DBID]
KBio1_000752 [DBID]
KBio2_000631 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      A quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. ChEBI CHEBI:41872

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-015  (Modified Grain method)
    Subcooled liquid VP: 4.69E-012 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):  9.873e-006
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8935e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.266E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1720
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7704  (months      )
   Biowin4 (Primary Survey Model) :   2.8350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3026
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1575
 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):  6.25E-010 Pa (4.69E-012 mm Hg)
  Log Koa (Koawin est  ): 20.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+003 
       Octanol/air (Koa) model:  1.79E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8740 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.678E+009
      Log Koc:  9.428 

 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 = 1.628 (BCF = 42.45)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+011  hours   (9.146E+009 days)
    Half-Life from Model Lake : 2.395E+012  hours   (9.978E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00335         1.2          1000       
   Water     1.22            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 5.71e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement