ChemSpider 2D Image | N-(6-Carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-aminium | C22H28NO2

N-(6-Carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-aminium

  • Molecular FormulaC22H28NO2
  • Average mass338.463 Da
  • Monoisotopic mass338.211456 Da
  • ChemSpider ID4421902
  • Charge - Charge


More details:






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

5H-Dibenzo[a,d]cyclohepten-5-aminium, N-(6-carboxyhexyl)-10,11-dihydro- [ACD/Index Name]
N-(6-Carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-aminium [ACD/IUPAC Name]
N-(6-Carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-aminium [German] [ACD/IUPAC Name]
N-(6-Carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulén-5-aminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 7.92
ACD/KOC (pH 5.5): 29.04
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 31.57
Polar Surface Area: 54 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-013  (Modified Grain method)
    Subcooled liquid VP: 9.15E-010 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):  0.02598
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68375 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.7547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1637
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3822
 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):  1.22E-007 Pa (9.15E-010 mm Hg)
  Log Koa (Koawin est  ): 12.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7183 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.379E+005
      Log Koc:  5.139 

 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: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.009E+008  hours   (2.504E+007 days)
    Half-Life from Model Lake : 6.555E+009  hours   (2.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0254          2.28         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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