ChemSpider 2D Image | 2-Cyclohexyl-6-[(dimethylamino)methyl]-4-(2-octanyl)phenol | C23H39NO

2-Cyclohexyl-6-[(dimethylamino)methyl]-4-(2-octanyl)phenol

  • Molecular FormulaC23H39NO
  • Average mass345.562 Da
  • Monoisotopic mass345.303162 Da
  • ChemSpider ID195583

More details:






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

2-Cyclohexyl-6-[(dimethylamino)methyl]-4-(2-octanyl)phenol [ACD/IUPAC Name]
2-Cyclohexyl-6-[(dimethylamino)methyl]-4-(2-octanyl)phenol [German] [ACD/IUPAC Name]
2-Cyclohexyl-6-[(diméthylamino)méthyl]-4-(2-octanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-cyclohexyl-6-[(dimethylamino)methyl]-4-(1-methylheptyl)- [ACD/Index Name]
2-CYCLOHEXYL-6-[(DIMETHYLAMINO)METHYL]-4-(OCTAN-2-YL)PHENOL
5426-30-2 [RN]
6283-16-5 [RN]

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

NSC14063 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 143.7±26.0 °C
Index of Refraction: 1.522
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 299.81
ACD/KOC (pH 5.5): 326.00
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 10771.50
ACD/KOC (pH 7.4): 11712.29
Polar Surface Area: 23 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 358.3±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.03796
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -6.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.4465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0480
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6251
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6520 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.408E+006
      Log Koc:  6.644 

 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 = 3.447 (BCF = 2802)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+005  hours   (9180 days)
    Half-Life from Model Lake : 2.404E+006  hours   (1.002E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0212          2.22         1000       
   Water     1.81            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.39e+003 hr




                    

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