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ChemSpider 2D Image | 4-(1-Phenylcyclohexyl)morpholine | C16H23NO

4-(1-Phenylcyclohexyl)morpholine

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID108450

More details:






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

4-(1-Phenylcyclohexyl)morpholin [German] [ACD/IUPAC Name]
4-(1-Phenylcyclohexyl)morpholine [ACD/IUPAC Name]
4-(1-Phénylcyclohexyl)morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-(1-phenylcyclohexyl)- [ACD/Index Name]
1-(1-phenylcyclohexyl)morpholine
1934-49-2 [RN]
1-Pchm
2201-40-3 [RN]
Morpholine, 1-(1-phenylcyclohexyl)
PCM
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 347.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 102.6±24.7 °C
Index of Refraction: 1.550
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 22.90
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 81.58
ACD/KOC (pH 7.4): 704.50
Polar Surface Area: 12 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 231.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000251 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):  530.4
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -5.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0223
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.0474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1851
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1693
 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):  0.0335 Pa (0.000251 mm Hg)
  Log Koa (Koawin est  ): 8.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-005 
       Octanol/air (Koa) model:  0.000226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00323 
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  0.0178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1800 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 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 = 1.719 (BCF = 52.36)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+004  hours   (1041 days)
    Half-Life from Model Lake : 2.728E+005  hours   (1.137E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0403          1.69         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.506           1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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