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ChemSpider 2D Image | N-Ethyl-1,3,4,9,10,10a-hexahydro-4a(2H)-phenanthrenamine | C16H23N

N-Ethyl-1,3,4,9,10,10a-hexahydro-4a(2H)-phenanthrenamine

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID10439392

More details:

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

4a(2H)-Phenanthrenamine, N-ethyl-1,3,4,9,10,10a-hexahydro- [ACD/Index Name]
N-Ethyl-1,3,4,9,10,10a-hexahydro-4a(2H)-phenanthrenamin [German] [ACD/IUPAC Name]
N-Ethyl-1,3,4,9,10,10a-hexahydro-4a(2H)-phenanthrenamine [ACD/IUPAC Name]
N-Éthyl-1,3,4,9,10,10a-hexahydro-4a(2H)-phénanthrénamine [French] [ACD/IUPAC Name]
N-ethyl-1,3,4,9,10,10a-hexahydrophenanthren-4a(2H)-amine
Ethyl-(1,3,4,9,10,10a-hexahydro-2H-phenanthren-4a-yl)-amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 337.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 161.6±17.5 °C
Index of Refraction: 1.559
Molar Refractivity: 72.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 6.95
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 44.13
Polar Surface Area: 12 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 224.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000581 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):  51.81
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -4.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6629
   Biowin2 (Non-Linear Model)     :   0.4293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2688
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4386
 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):  0.0775 Pa (0.000581 mm Hg)
  Log Koa (Koawin est  ): 8.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  7.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.00614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4901 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+004
      Log Koc:  4.126 

 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 = 2.708 (BCF = 511.1)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      425.8  hours   (17.74 days)
    Half-Life from Model Lake :       4772  hours   (198.8 days)

 Removal In Wastewater Treatment:
    Total removal:              52.33  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           2.87         1000       
   Water     15.5            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  9.9             8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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