ChemSpider 2D Image | N-[4-(4-Chlorophenyl)butyl]-N,N-diethyl-1-heptanaminium | C21H37ClN


  • Molecular FormulaC21H37ClN
  • Average mass338.978 Da
  • Monoisotopic mass338.260895 Da
  • ChemSpider ID2696
  • Charge - Charge

More details:

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

68379-02-2 [RN]
Benzenebutanaminium, 4-chloro-N,N-diethyl-N-heptyl- [ACD/Index Name]
N-[4-(4-Chlorophenyl)butyl]-N,N-diethyl-1-heptanaminium [ACD/IUPAC Name]
N-[4-(4-Chlorophényl)butyl]-N,N-diéthyl-1-heptanaminium [French] [ACD/IUPAC Name]
N-[4-(4-Chlorphenyl)butyl]-N,N-diethyl-1-heptanaminium [German] [ACD/IUPAC Name]

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

C13772 [DBID]
Prestwick1_000319 [DBID]
SPBio_002537 [DBID]

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.29
ACD/KOC (pH 5.5): 256.47
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.29
ACD/KOC (pH 7.4): 256.47
Polar Surface Area: 0 Å2
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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.63E-009 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):  6.417
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8853e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -9.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5668
   Biowin2 (Non-Linear Model)     :   0.1979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2225
   Biowin6 (MITI Non-Linear Model):   0.1105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7780
 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):  3.51E-007 Pa (2.63E-009 mm Hg)
  Log Koa (Koawin est  ): 13.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56 
       Octanol/air (Koa) model:  3.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6893 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+006
      Log Koc:  6.057 

 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: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+008  hours   (7.964E+006 days)
    Half-Life from Model Lake : 2.085E+009  hours   (8.688E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0189          4.97         1000       
   Water     12.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.73e+003 hr


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