ChemSpider 2D Image | 1-[cyano(4-methoxyphenyl)methyl]cyclohexanol | C15H19NO2

1-[cyano(4-methoxyphenyl)methyl]cyclohexanol

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID8075278

More details:






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

(1-Hydroxycyclohexyl)(4-methoxyphenyl)acetonitril [German] [ACD/IUPAC Name]
(1-Hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile [ACD/IUPAC Name]
(1-Hydroxycyclohexyl)(4-méthoxyphényl)acétonitrile [French] [ACD/IUPAC Name]
1-(Cyano-(P-Methoxyphenyl)Methyl)Cyclohexanol
1-(hydrocyclohexyl)-(4-methoxyphenyl)acetonitrile
1-[cyano(4-methoxyphenyl)methyl]cyclohexanol
93413-76-4 [RN]
Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy- [ACD/Index Name]
(1-Hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile
(1-Hydroxy-cyclohexyl)-(4-methoxy-phenyl)-acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 410.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 201.8±23.2 °C
    Index of Refraction: 1.561
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.73
    ACD/KOC (pH 5.5): 467.95
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.73
    ACD/KOC (pH 7.4): 467.95
    Polar Surface Area: 53 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 214.8±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) =  2.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  375.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  126.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.08E-008  (Modified Grain method)
        Subcooled liquid VP: 9.37E-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):  52.44
           log Kow used: 2.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1321.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.29E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.589E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.83  (KowWin est)
      Log Kaw used:  -9.278  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.108
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8857
       Biowin2 (Non-Linear Model)     :   0.9909
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3044  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3523  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4390
       Biowin6 (MITI Non-Linear Model):   0.3417
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3484
     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):  0.000125 Pa (9.37E-007 mm Hg)
      Log Koa (Koawin est  ): 12.108
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.024 
           Octanol/air (Koa) model:  0.315 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.464 
           Mackay model           :  0.658 
           Octanol/air (Koa) model:  0.962 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.2178 E-12 cm3/molecule-sec
          Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.114 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  229.5
          Log Koc:  2.361 
    
     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 = 1.478 (BCF = 30.03)
           log Kow used: 2.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.109E+007  hours   (2.962E+006 days)
        Half-Life from Model Lake : 7.755E+008  hours   (3.231E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.48  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.37  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       0.0002          6.23         1000       
       Water     13.6            900          1000       
       Soil      86.2            1.8e+003     1000       
       Sediment  0.214           8.1e+003     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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