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)
Quinolinium, 1,1'-(1,10-decanediyl)bis[4-amino-2-methyl- [ACD/Index Name]
1-[10-(4-Amino-2-methyl-quinolin-1-yl)decyl]-2-methyl-quinolin-4-amine dichloride
2019-42-3 [RN]
4028-98-2 [RN]
4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium
6707-58-0 [RN]
More...

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

AIDS156125 [DBID]
AIDS-156125 [DBID]
BAQD 10 [DBID]
DivK1c_000752 [DBID]
KBio1_000752 [DBID]
KBio2_000631 [DBID]
KBio2_003199 [DBID]
KBio2_005767 [DBID]
KBioGR_001114 [DBID]
KBioSS_000631 [DBID]
More...

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




                    

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