ChemSpider 2D Image | Dieticyclidine | C16H25N

Dieticyclidine

  • Molecular FormulaC16H25N
  • Average mass231.376 Da
  • Monoisotopic mass231.198700 Da
  • ChemSpider ID525655

More details:






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

Cyclohexanamine, N,N-diethyl-1-phenyl- [ACD/Index Name]
Dieticyclidine [Wiki]
N,N-diethyl-1-phenylcyclohexan-1-amine
N,N-Diethyl-1-phenylcyclohexanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-1-phenylcyclohexanamine [ACD/IUPAC Name]
N,N-Diéthyl-1-phénylcyclohexanamine [French] [ACD/IUPAC Name]
N,N-Diethyl-1-phenylcyclohexylamine
PCDE
2201-19-6 [RN]
Cyclohexanamine, 1-phenyl, N,N-diethyl
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 323.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 135.8±18.9 °C
Index of Refraction: 1.530
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.56
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 23.17
Polar Surface Area: 3 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 242.4±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00038  (Modified Grain method)
    Subcooled liquid VP: 0.00119 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):  17.68
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.544E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -3.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3763
   Biowin2 (Non-Linear Model)     :   0.0814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2429  (months      )
   Biowin4 (Primary Survey Model) :   3.0774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2459
   Biowin6 (MITI Non-Linear Model):   0.1286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5392
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 8.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  5.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.00461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0680 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9619
      Log Koc:  3.983 

 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 = 3.120 (BCF = 1317)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.79  hours   (3.991 days)
    Half-Life from Model Lake :       1173  hours   (48.86 days)

 Removal In Wastewater Treatment:
    Total removal:              76.44  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.67  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       0.0623          2.7          1000       
   Water     8.97            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  25.1            1.3e+004     0          
     Persistence Time: 2.1e+003 hr




                    

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