ChemSpider 2D Image | 1-(4-Chlorophenyl)-1-cyclohexyl-3-(diethylamino)-2-methyl-1-propanol | C20H32ClNO

1-(4-Chlorophenyl)-1-cyclohexyl-3-(diethylamino)-2-methyl-1-propanol

  • Molecular FormulaC20H32ClNO
  • Average mass337.927 Da
  • Monoisotopic mass337.217255 Da
  • ChemSpider ID368106

More details:

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

1-(4-Chlorophenyl)-1-cyclohexyl-3-(diethylamino)-2-methyl-1-propanol [ACD/IUPAC Name]
1-(4-Chlorophényl)-1-cyclohexyl-3-(diéthylamino)-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-1-cyclohexyl-3-(diethylamino)-2-methyl-1-propanol [German] [ACD/IUPAC Name]
Benzenemethanol, 4-chloro-α-cyclohexyl-α-[2-(diethylamino)-1-methylethyl]- [ACD/Index Name]

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

AIDS125449 [DBID]
AIDS-125449 [DBID]
NCIOpen2_008853 [DBID]
NSC72707 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.5±25.9 °C
Index of Refraction: 1.534
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 3.94
ACD/KOC (pH 5.5): 12.29
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 10.22
ACD/KOC (pH 7.4): 31.85
Polar Surface Area: 23 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 318.2±3.0 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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-007 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):  0.6092
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0151
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7789  (months      )
   Biowin4 (Primary Survey Model) :   2.7534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2442
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6297 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.887E+004
      Log Koc:  4.590 

 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 = 3.887 (BCF = 7717)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+006  hours   (5.641E+004 days)
    Half-Life from Model Lake : 1.477E+007  hours   (6.154E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00837         2.08         1000       
   Water     2.71            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  50.6            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement