ChemSpider 2D Image | eticyclidine | C14H21N

eticyclidine

  • Molecular FormulaC14H21N
  • Average mass203.323 Da
  • Monoisotopic mass203.167404 Da
  • ChemSpider ID15759

More details:






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

2201-15-2 [RN]
4900
Cyclohexanamine, N-ethyl-1-phenyl- [ACD/Index Name]
eticiclidina [Spanish] [INN]
eticyclidine [INN] [Wiki]
éticyclidine [French] [INN]
eticyclidinum [Latin] [INN]
n-ethyl phenylcyclohexylamine
N-Ethyl-1-phenylcyclohexanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-phenylcyclohexanamine [ACD/IUPAC Name]
More...

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

O8I1LL6A89 [DBID]
BRN 2693343 [DBID]
CI 400 [DBID]
DEA No. 7455 [DBID]
NSC 231651 [DBID]
NSC231651 [DBID]
UNII:O8I1LL6A89 [DBID]
UNII-O8I1LL6A89 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 136.8±17.5 °C
Index of Refraction: 1.533
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 7.42
Polar Surface Area: 12 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 210.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00102  (Modified Grain method)
    Subcooled liquid VP: 0.00279 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):  98.94
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.758E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -3.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.7870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3977
   Biowin6 (MITI Non-Linear Model):   0.2694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2335
 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):  0.372 Pa (0.00279 mm Hg)
  Log Koa (Koawin est  ): 8.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-006 
       Octanol/air (Koa) model:  3.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000291 
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.00269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2145 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3959
      Log Koc:  3.598 

 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 = 2.579 (BCF = 379.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      259.1  hours   (10.8 days)
    Half-Life from Model Lake :       2946  hours   (122.8 days)

 Removal In Wastewater Treatment:
    Total removal:              43.19  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.67  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           3.08         1000       
   Water     16.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  6.97            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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