ChemSpider 2D Image | β-Cyclohexylbenzeneethanamine | C14H21N

β-Cyclohexylbenzeneethanamine

  • Molecular FormulaC14H21N
  • Average mass203.323 Da
  • Monoisotopic mass203.167404 Da
  • ChemSpider ID384128

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

2-Cyclohexyl-2-phenylethanamin [German] [ACD/IUPAC Name]
2-Cyclohexyl-2-phenylethanamine [ACD/IUPAC Name]
2-Cyclohexyl-2-phényléthanamine [French] [ACD/IUPAC Name]
4442-89-1 [RN]
Benzeneethanamine, β-cyclohexyl- [ACD/Index Name]
β-Cyclohexylbenzeneethanamine
(2R)-2-Cyclohexyl-2-phenylethanamine [ACD/IUPAC Name]
2-cyclohexyl-2-phenylethylamine
2-Cyclohexyl-2-phenyl-ethylamine
2-cyclohexylphenethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC348921 [DBID]
ZERO/005322 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 309.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 129.2±9.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.39
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.60
    Polar Surface Area: 26 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 205.7±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) =  4.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  303.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  70.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000603  (Modified Grain method)
        Subcooled liquid VP: 0.0016 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):  156.5
           log Kow used: 4.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  113.64 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-006  atm-m3/mole
       Group Method:   1.94E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.031E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.03  (KowWin est)
      Log Kaw used:  -4.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.126
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9873
       Biowin2 (Non-Linear Model)     :   0.9736
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7214  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5340  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3324
       Biowin6 (MITI Non-Linear Model):   0.2170
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1384
     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):  0.213 Pa (0.0016 mm Hg)
      Log Koa (Koawin est  ): 8.126
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.41E-005 
           Octanol/air (Koa) model:  3.28E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000508 
           Mackay model           :  0.00112 
           Octanol/air (Koa) model:  0.00262 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.9203 E-12 cm3/molecule-sec
          Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.571 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.767E+004
          Log Koc:  4.442 
    
     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 = 2.399 (BCF = 250.8)
           log Kow used: 4.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       4305  hours   (179.4 days)
        Half-Life from Model Lake : 4.708E+004  hours   (1962 days)
    
     Removal In Wastewater Treatment:
        Total removal:              31.46  percent
        Total biodegradation:        0.33  percent
        Total sludge adsorption:    31.12  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.181           5.14         1000       
       Water     16.2            900          1000       
       Soil      79.5            1.8e+003     1000       
       Sediment  4.1             8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

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