ChemSpider 2D Image | 2-[(Cyclohexylmethyl)amino]-2-methyl-1-propanol | C11H23NO

2-[(Cyclohexylmethyl)amino]-2-methyl-1-propanol

  • Molecular FormulaC11H23NO
  • Average mass185.306 Da
  • Monoisotopic mass185.177963 Da
  • ChemSpider ID11870099

More details:

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

1-Propanol, 2-[(cyclohexylmethyl)amino]-2-methyl- [ACD/Index Name]
2-[(Cyclohexylmethyl)amino]-2-methyl-1-propanol [ACD/IUPAC Name]
2-[(Cyclohexylmethyl)amino]-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-[(Cyclohexylméthyl)amino]-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-((Cyclohexylmethyl)amino)-2-methylpropan-1-ol
2-(cyclohexylmethylamino)-2-methylpropan-1-ol
2-[(cyclohexylmethyl)amino]-2-methylpropan-1-ol
932278-98-3 [RN]
AGN-PC-01CBE9
AKOS001481041
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 295.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±6.0 kJ/mol
    Flash Point: 88.4±10.5 °C
    Index of Refraction: 1.472
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.07
    Polar Surface Area: 32 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 199.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.000546 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):  3983
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7880
   Biowin2 (Non-Linear Model)     :   0.7072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6336
   Biowin6 (MITI Non-Linear Model):   0.5611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1441
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 9.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  0.000541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.0415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8548 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.8
      Log Koc:  2.120 

 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 = 1.214 (BCF = 16.36)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+005  hours   (9682 days)
    Half-Life from Model Lake : 2.535E+006  hours   (1.056E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0514          2.89         1000       
   Water     20.2            360          1000       
   Soil      79.6            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 673 hr

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