ChemSpider 2D Image | (1S,2S,3S)-N-(4-Ethylbenzyl)-2,3-dimethylcyclohexanaminium | C17H28N

(1S,2S,3S)-N-(4-Ethylbenzyl)-2,3-dimethylcyclohexanaminium

  • Molecular FormulaC17H28N
  • Average mass246.410 Da
  • Monoisotopic mass246.221619 Da
  • ChemSpider ID10094740

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S,3S)-N-(4-Ethylbenzyl)-2,3-dimethylcyclohexanaminium [ACD/IUPAC Name]
(1S,2S,3S)-N-(4-Ethylbenzyl)-2,3-dimethylcyclohexanaminium [German] [ACD/IUPAC Name]
(1S,2S,3S)-N-(4-Éthylbenzyl)-2,3-diméthylcyclohexanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-ethyl- [ACD/Index Name]

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

ZINC06543141 [DBID]

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

Density:
Boiling Point: 343.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 162.2±14.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 17.96
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 22.25
ACD/KOC (pH 7.4): 59.89
Polar Surface Area: 17 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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000318 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):  3.614
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.728E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -3.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8392
   Biowin2 (Non-Linear Model)     :   0.7705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0221
 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):  0.0424 Pa (0.000318 mm Hg)
  Log Koa (Koawin est  ): 9.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-005 
       Octanol/air (Koa) model:  0.000456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00255 
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  0.0352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4298 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.017E+004
      Log Koc:  4.305 

 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 = 3.672 (BCF = 4703)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.2  hours   (6.133 days)
    Half-Life from Model Lake :       1737  hours   (72.38 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0505          2.2          1000       
   Water     5.87            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement