ChemSpider 2D Image | AMMONIUM, BENZYLDIMETHYL(2-(2-(p-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL) | C27H42NO2

AMMONIUM, BENZYLDIMETHYL(2-(2-(p-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)

  • Molecular FormulaC27H42NO2
  • Average mass412.627 Da
  • Monoisotopic mass412.321014 Da
  • ChemSpider ID2245
  • Charge - Charge


More details:






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

AMMONIUM, BENZYLDIMETHYL(2-(2-(p-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)
Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]- [ACD/Index Name]
N-Benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]ethoxy}ethanaminium [ACD/IUPAC Name]
N-Benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]ethoxy}ethanaminium [German] [ACD/IUPAC Name]
N-Benzyl-N,N-diméthyl-2-{2-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]éthoxy}éthanaminium [French] [ACD/IUPAC Name]
10172-60-8 [RN]
121-54-0 [RN]
anti-germ 77
antiseptol
Benzethonium
More...

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

AIDS018927 [DBID]
AIDS-018927 [DBID]
BPBio1_000985 [DBID]
BSPBio_000895 [DBID]
BSPBio_001906 [DBID]
CHEMBL221753 [DBID]
DivK1c_000775 [DBID]
hyamine 1622 [DBID]
IDI1_000775 [DBID]
KBio1_000775 [DBID]
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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: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.16
ACD/KOC (pH 5.5): 398.65
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.16
ACD/KOC (pH 7.4): 398.65
Polar Surface Area: 18 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-013  (Modified Grain method)
    Subcooled liquid VP: 5.03E-011 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):  0.9867
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.988E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0959
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8183  (months      )
   Biowin4 (Primary Survey Model) :   3.0178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4244
 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):  6.71E-009 Pa (5.03E-011 mm Hg)
  Log Koa (Koawin est  ): 18.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  447 
       Octanol/air (Koa) model:  2.49E+005 
   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 =  95.5331 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 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    :  4.433E+005
      Log Koc:  5.647 

 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: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.935E+012  hours   (2.056E+011 days)
    Half-Life from Model Lake : 5.384E+013  hours   (2.243E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.58e-005       2.69         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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