ChemSpider 2D Image | N,N'-Bis(carboxymethyl)-N,N,N',N'-tetramethyl-1,8-octanediaminium | C16H34N2O4

N,N'-Bis(carboxymethyl)-N,N,N',N'-tetramethyl-1,8-octanediaminium

  • Molecular FormulaC16H34N2O4
  • Average mass318.451 Da
  • Monoisotopic mass318.250763 Da
  • ChemSpider ID8825036

  • Charge - Charge

More details:

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

1,8-Octanediaminium, N1,N8-bis(carboxymethyl)-N1,N1,N8,N8-tetramethyl- [ACD/Index Name]
N,N'-Bis(carboxymethyl)-N,N,N',N'-tetramethyl-1,8-octandiaminium [German] [ACD/IUPAC Name]
N,N'-Bis(carboxymethyl)-N,N,N',N'-tetramethyl-1,8-octanediaminium [ACD/IUPAC Name]
N,N'-Bis(carboxyméthyl)-N,N,N',N'-tétraméthyl-1,8-octanediaminium [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -4.57
ACD/LogD (pH 5.5): -4.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 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) =  -7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-018  (Modified Grain method)
    Subcooled liquid VP: 6.98E-015 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):  1e+006
       log Kow used: -7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8659 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.84  (KowWin est)
  Log Kaw used:  -20.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7413
   Biowin2 (Non-Linear Model)     :   0.4434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2246  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6136
   Biowin6 (MITI Non-Linear Model):   0.5570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7135
 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):  9.31E-013 Pa (6.98E-015 mm Hg)
  Log Koa (Koawin est  ): 12.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+006 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9748 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 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    :  1649
      Log Koc:  3.217 

 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: -7.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.757E+019  hours   (1.149E+018 days)
    Half-Life from Model Lake : 3.007E+020  hours   (1.253E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.14e-007       5.24         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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